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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105)

We report dispersion-corrected density functional theoretical calculations of the unreacted equation of state (EOS) of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105) under hydrostatic compression of up to 45 GPa. Convergence tests for k-points sampling in the Brillouin zone show that a 3 × 1 × 2 mesh is required to reproduce the X-ray crystal structure at ambient conditions, and we confirm our finding with a separate supercell calculation. Our high-pressure EOS yields a bulk modulus of 19.2 GPa, and indicates a tendency towards anisotropic compression along the b lattice vector due to molecular orientations within the lattice. We find that the electronic energy band gap decreases from a semiconductor type of 1.3 eV at 0 GPa to quasi-metallic type of 0.6 eV at 45 GPa. The extensive intermolecular hydrogen bonds involving the oxide (–NO) and dioxide (–NO{sub 2}) interactions with the amine (–NH{sub 2}) group showed enhanced interactions with increasing pressure that should be discernible in the mid IR spectral region. We do not find evidence for structural phase transitions or chemically induced transformations within the pressure range of our study. The gas phase heat of formation is calculated at the G4 level of theory to be 22.48 kcal/mol, while we obtain 25.92 kcal/mol using the ccCA-PS3 method. Density functional theory calculations of the crystal and the gas phases provided an estimate for the heat of sublimation of 32.4 kcal/mol. We thus determine the room-temperature solid heat of formation of LLM-105 to be −9.9 or −6.5 kcal/mol based on the G4 or ccCA-PS3 methods, respectively.

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

RAPID ASSOCIATION REACTIONS AT LOW PRESSURE: IMPACT ON THE FORMATION OF HYDROCARBONS ON TITAN

Photochemical models of Titan's atmosphere predict that three-body association reactions are the main production route for several major hydrocarbons. The kinetic rate constants of these reactions strongly depend on density and are therefore only important in Titan's lower atmosphere. However, radiative association reactions do not depend on pressure. The possible existence of large rates at low density suggests that association reactions could significantly affect the chemistry of Titan's upper atmosphere and better constraints for them are required. The kinetic parameters of these reactions are extremely difficult to constrain by experimental measurements as the low pressure of Titan's upper atmosphere cannot be reproduced in the laboratory. However, in the recent years, theoretical calculations of kinetics parameters have become more and more reliable. We therefore calculated several radical-radical and radical-molecule association reaction rates using transition state theory. The calculations indicate that association reactions are fast even at low pressure for adducts having as few as four C atoms. These drastic changes have however only moderate consequences for Titan's composition. Locally, mole fractions can vary by as much as one order of magnitude but the column-integrated production and condensation rates of hydrocarbons change only by a factor of a few. We discuss the impact of these results for the organic chemistry. It would be very interesting to check the impact of these new rate constants on other environments, such as giant and extrasolar planets as well as the interstellar medium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

WH[eta] under pressure

An initial observation of the formation of WH under pressure from W gaskets surrounding hydrogen in diamond anvil cells led to a theoretical study of tungsten hydride phases. At P = 1 atm no stoichiometry is found to be stable with respect to separation into the elements, but as the pressure is raised WH{sub n} (n = 1-6, 8) stoichiometries are metastable or stable. WH and WH{sub 4} are calculated to be stable at P > 15 GPa, WH{sub 2} becomes stable at P > 100 GPa and WH{sub 6} at P > 150 GPa. In agreement with experiment, the structure computed for WH is anti-NiAs. WH{sub 2} shares with WH a hexagonal arrangement of tungsten atoms, with hydrogen atoms occupying octahedral and tetrahedral holes. For WH{sub 4} the W atoms are in a distorted fcc arrangement. As the number of hydrogens rises, the coordination of W by H increases correspondingly, leading to a twelve-coordinated W in WH{sub 6}. In WH{sub 8} H{sub 2} units also develop. All of the hydrides considered should be metallic at high pressure, though the Fermi levels of WH{sub 4} and WH{sub 6} lie in a deep pseudogap. Prodded by these theoretical studies, experiments were then undertaken to seek phases other than WH, exploring a variety of experimental conditions that would favor further reaction. Though a better preparation and characterization of WH resulted, no higher hydrides have as yet been found.

08 HYDROGEN↗
DOE OSTI2016

Structural, vibrational, and electronic properties of BaReH 9 under pressure

Here we present a study of the high-pressure behavior of BaReH 9 , a novel hydrogen-rich compound, using optical, Raman, and infrared spectroscopy as well as synchrotron x-ray diffraction. The x-ray diffraction measurements demonstrate that BaReH9 retains its hexagonal structure on room temperature compression up to 40 GPa. Optical absorption shows the absence of a gap closure to 80 GPa. Raman and IR spectra reveal the pressure evolution of a newly observed phonon peak, and large peak broadening with increasing pressure. Lastly, these data constrain the disorder present in the material following the P-T paths explored.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Trapped flux in a small crystal of CaKFe 4 As 4 at ambient pressure and in a diamond anvil pressure cell

In an extension of our previous work, the measurements of temperature dependent magnetization associated with trapped magnetic flux in a small single crystal of CaKFe 4 As 4 , using zero - field - cooled and field - cooled protocols were performed, on the same crystal, at ambient pressure without a pressure cell and at 2.2 GPa in a commercial diamond anvil cell (DAC), showing comparable results. The data show that with a proper care and understanding, trapped flux measurements in superconductors indeed can be performed on samples in DACs under pressure, as was done on superhydrides.

36 MATERIALS SCIENCE↗
DOE OSTI2012

In situ high-pressure synchrotron x-ray diffraction study of CeVO[subscript 4] and TbVO[subscript 4] up to 50 GPa

Room-temperature angle-dispersive x-ray diffraction measurements on zircon-type TbVO{sub 4} and CeVO{sub 4} were performed in a diamond-anvil cell up to 50 GPa using neon as a pressure-transmitting medium. In TbVO{sub 4}, we found at 6.4 GPa evidence of a nonreversible pressure-induced structural phase transition from zircon to a scheelite-type structure. A second transition to an M-fergusonite-type structure was found at 33.9 GPa, which is reversible. Zircon-type CeVO{sub 4} exhibits two pressure-induced transitions: first, an irreversible transition to a monazite-type structure at 5.6 GPa and, second, at 14.7 GPa, a reversible transition to an orthorhombic structure. No additional phase transitions or evidences of chemical decomposition are found in the experiments. The equations of state and axial compressibility for the different phases are also determined. Finally, the sequence of structural transitions and the compressibilities are discussed in comparison with other orhtovanadates and the influence of nonhydrostaticity commented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quenching rattling modes in skutterudites with pressure

In this paper, a high-pressure study of the lattice dynamics in the filled skutterudite Eu 0.84 Fe 4 Sb 12 was carried out by means of x-ray powder diffraction and nuclear inelastic scattering. The anharmonicity of particular phonon modes was characterized by mode and element specific Grüneisen parameters. The large anharmonicity of the rattling optical mode that is hybridized with the acoustical phonons at ambient pressure is reduced at high pressure as the phonon modes decouple. Finally, this result suggests that anharmonic coupling between acoustic and optical phonon modes plays a central role in the reduced thermal conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Superconducting Bi 2 Te: Pressure-induced universality in the (Bi 2 ) m (Bi 2 Te 3 ) n series

Using high-pressure magnetotransport techniques we have discovered superconductivity in Bi 2 Te, a member of the infinitely adaptive (Bi 2 )m(Bi 2 Te 3 )n series, whose end members, Bi and Bi 2 Te 3 , can be tuned to display topological surface states or superconductivity. Bi 2 Te has a maximum T c = 8.6 K at P = 14.5 GPa and goes through multiple high pressure phase transitions, ultimately collapsing into a bcc structure that suggests a universal behavior across the series. High-pressure magnetoresistance and Hall measurements suggest a semi-metal to metal transition near 5.4 GPa, which accompanies the hexagonal to intermediate phase transition seen via x-ray diffraction measurements. In addition, the linearity of H c2 (T) exceeds the Werthamer-Helfand-Hohenberg limit, even in the extreme spin-orbit scattering limit, yet is consistent with other strong spin-orbit materials. Furthermore, considering these results in combination with similar reports on strong spin-orbit scattering materials seen in the literature, we suggest the need for a new theory that can address the unconventional nature of their superconducting states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Emergent ferromagnetism and T -linear scattering in USb 2 at high pressure [Emergent ferromagnetism in USb 2 under pressure]

The material USb 2 is a correlated, moderately heavy-electron compound within the uranium dipnictide (UX 2 ) series. It is antiferromagnetic with a relatively high transition temperature T N = 204K and a large U-U separation. While the uranium atoms in the lighter dipnictides are considered to be localized, those of USb 2 exhibit hybridization and itineracy, promoting uncertainty as to the continuity of the magnetic order within the UX 2 . We have explored the evolution of the magnetic order by employing magnetotransport measurements as a function of pressure and temperature. We find that the T N in USb 2 is enhanced, moving towards that of its smaller sibling UAs 2 . But, long before reaching a T N as high as UAs 2 , the antiferromagnetism of USb 2 is abruptly destroyed in favor of another magnetic ground state. We identify this pressure-induced ground state as being ferromagnetic based on the appearance of a strong anomalous Hall effect in the transverse resistance in magnetic field. At last with pressure, this emergent ferromagnetic state is suppressed and ultimately destroyed in favor of a non-Fermi-liquid ground state.

36 MATERIALS SCIENCE↗