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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Distortions and stabilization of simple-cubic calcium at high pressure and low temperature

Ca-III, the first superconducting calcium phase under pressure, was identified as simple-cubic (sc) by previous X-ray diffraction (XRD) experiments. In contrast, all previous theoretical calculations showed that sc had a higher enthalpy than many proposed structures and had an imaginary (unstable) phonon branch. By using our newly developed submicrometer high-pressure single-crystal XRD, cryogenic high-pressure XRD, and theoretical calculations, we demonstrate that Ca-III is neither exactly sc nor any of the lower-enthalpy phases, but sustains the sc-like, primitive unit by a rhombohedral distortion at 300 K and a monoclinic distortion below 30 K. This surprising discovery reveals a scenario that the high-pressure structure of calcium does not go to the zero-temperature global enthalpy minimum but is dictated by high-temperature anharmonicity and low-temperature metastability fine-tuned with phonon stability at the local minimum.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
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 OSTI2017

Evidence for strong enhancement of the magnetic ordering temperature of trivalent Nd metal under extreme pressure [Anomalous enhancement of the magnetic ordering temperature of trivalent Nd metal under extreme pressure: Possible Kondo lattice behavior]

Four-point electrical resistivity measurements were carried out on Nd metal and dilute magnetic alloys containing up to 1 at.% Nd in superconducting Y for temperatures 1.5–295 K under pressures to 210 GPa. The magnetic ordering temperature T o of Nd appears to rise steeply under pressure, increasing ninefold to 180 K at 70 GPa before falling rapidly. Y(Nd) alloys display both a resistivity minimum and superconducting pair breaking ΔT c as large as 38 K/at.% Nd. The present results give evidence that for pressures above 30–40 GPa, the exchange coupling J between Nd ions and conduction electrons becomes negative, thus activating Kondo physics in this highly correlated electron system. Furthermore, the rise and fall of T o and ΔT c with pressure can be accounted for in terms of an increase in the Kondo temperature.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Magnesite formation from MgO and CO 2 at the pressures and temperatures of Earth's mantle

Magnesite (MgCO 3 ) is an important phase for the carbon cycle in and out of the Earth’s mantle. Its comparably large P-T stability has been inferred for several years based on the absence of its decomposition in experiments. Here we report the first experimental evidence for synthesis of magnesite out of its oxide components (MgO and CO 2 ) at P-T conditions relevant to the Earth’s mantle. Magnesite formation was observed in situ using synchrotron X-ray diffraction, coupled with laser-heated diamond-anvil cells (DACs), at pressures and temperatures of Earth’s mantle. Despite the existence of multiple high-pressure CO 2 polymorphs, the magnesite-forming reaction was observed to proceed at pressures ranging from 5 to 40 GPa and temperatures between 1400 and 1800 K. No other pressure-quenchable materials were observed to form via the MgO + CO 2 = MgCO 3 reaction. This work further strengthens the notion that magnesite may indeed be the primary host phase for oxidized carbon in the deep Earth.

Scott, Henry P.↗
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 OSTI2015

Pressure-induced phase transition and electrical properties of thermoelectric Al-doped Mg{sub 2}Si

A recent study has shown the thermoelectric performance of Al-doped Mg{sub 2}Si materials can be significantly enhanced at moderate pressure. To understand the cause of this phenomenon, we have performed in situ angle dispersive X-ray diffraction and infrared reflectivity measurements up to 17 GPa at room temperature. Contrary to previous experiment, using helium as a pressure transmission medium, no structural transformation was observed in pure Mg{sub 2}Si. In contrast, a phase transition from cubic anti-fluorite (Fm-3m) to orthorhombic anti-cotunnite (Pnma) was observed in the Al-doped sample at 10 GPa. Infrared reflectivity measurements show the electrical conductivity increases with pressure and is further enhanced after the phase transition. The electron density of states at the Fermi level computed form density functional calculations predict a maximum thermoelectric power factor at 1.9 GPa, which is in good agreement with the experimental observation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Improving the hot-spot pressure and demonstrating ignition hydrodynamic equivalence in cryogenic deuterium–tritium implosions on OMEGA

Reaching ignition in direct-drive (DD) inertial confinement fusion implosions requires achieving central pressures in excess of 100 Gbar. The OMEGA laser system [T. R. Boehly et al., Opt. Commun. 133, 495 (1997)] is used to study the physics of implosions that are hydrodynamically equivalent to the ignition designs on the National Ignition Facility (NIF) [J. A. Paisner et al., Laser Focus World 30, 75 (1994)]. It is shown that the highest hot-spot pressures (up to 40 Gbar) are achieved in target designs with a fuel adiabat of α ≃ 4, an implosion velocity of 3.8 × 107 cm/s, and a laser intensity of ∼1015 W/cm2. These moderate-adiabat implosions are well understood using two-dimensional hydrocode simulations. The performance of lower-adiabat implosions is significantly degraded relative to code predictions, a common feature between DD implosions on OMEGA and indirect-drive cryogenic implosions on the NIF. Simplified theoretical models are developed to gain physical understanding of the implosion dynamics that dictate the target performance. These models indicate that degradations in the shell density and integrity (caused by hydrodynamic instabilities during the target acceleration) coupled with hydrodynamics at stagnation are the main failure mechanisms in low-adiabat designs. To demonstrate ignition hydrodynamic equivalence in cryogenic implosions on OMEGA, the target-design robustness to hydrodynamic instability growth must be improved by reducing laser-coupling losses caused by cross beam energy transfer.

Goncharov, V. N.↗
DOE OSTI2016

Correlated structural and electronic phase transformations in transition metal chalcogenide under high pressure

Here, we report comprehensive studies on the high-pressure structural and electrical transport properties of the layered transition metal chalcogenide (Cr{sub 2}S{sub 3}) up to 36.3 GPa. A structural phase transition was observed in the rhombohedral Cr{sub 2}S{sub 3} near 16.5 GPa by the synchrotron angle dispersive X-ray diffraction measurement using a diamond anvil cell. Through in situ resistance measurement, the electric resistance value was detected to decrease by an order of three over the pressure range of 7–15 GPa coincided with the structural phase transition. Measurements on the temperature dependence of resistivity indicate that it is a semiconductor-to-metal transition in nature. The results were also confirmed by the electronic energy band calculations. Above results may shed a light on optimizing the performance of Cr{sub 2}S{sub 3} based applications under extreme conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Liebermannite, KAlSi3 O8 , a new shock-metamorphic, high-pressure mineral from the Zagami Martian meteorite

© The Meteoritical Society, 2017. In this paper, we discuss the occurrence of liebermannite (IMA 2013-128), KAlSi3O8, a new, shock-generated, high-pressure tetragonal hollandite-type structure silicate mineral, in the Zagami basaltic shergottite meteorite. Liebermannite crystallizes in space group I4/m with Z = 2, cell dimensions of a = 9.15 ± 0.14 (1σ) Å, c = 2.74 ± 0.13 Å, and a cell volume of 229 ± 19 Å3 (for the type material), as revealed by synchrotron diffraction. In Zagami, liebermannite likely formed via solid-state transformation of primary igneous K-feldspar during an impact event that achieved pressures of ~20 GPa or more. The mineral name is in honor of Robert C. Liebermann, a high-pressure mineral physicist at Stony Brook University, New York, USA.

Ma, Chi↗
DOE OSTI2013

Pressure-induced volume collapse and structural phase transitions in SrRuO{sub 3}

We report on the low temperature (6 K) structural properties of SrRuO{sub 3} under quasi-hydrostatic pressure studied by synchrotron X-ray powder diffraction in a diamond anvil cell. First principle calculations predict a first-order perovskite (Pv) to post-perovskite (pPv) phase transition at ∼40 GPa accompanied by a 1.9% volume collapse. Our results rule out the occurrence of a pPv phase to 54 GPa. Instead, we find a Pv to monoclinic to triclinic sequence of phase transitions. The monoclinic to triclinic phase transition at ∼38 GPa is accompanied by a 3.5% volume collapse. X-ray absorption spectroscopy indicates that this volume collapse is not accompanied by a change in Ru valence state. Our results should help guide improvements to theoretical treatments of this and other correlated d-electron systems based on density functional theory. - Graphical abstract: Unit cell volume as a function of pressure (T=6 K). Black squares and red circles correspond to Ne and He pressure media, respectively. Blue dashed lines are fit to the data before the volume collapse using a second-order Birch–Murnaghan equation of state excluding (lower curve) and including (upper curve) neutron diffraction data for the low temperature, ambient pressure volume. Dashed lines denote structural phase boundaries. Display Omitted - Highlights: • Crystal structure of SrRuO3 was studied under high pressure up to 54 GPa. • Pv to monoclinic to triclinic sequence of phase transitions was observed. • Transition to triclinic phase at ∼38 GPa is accompanied by a 3.5% volume collapse. • Volume collapse in SrRuO3 is not driven by a change in Ru valence state. • Pv-to-pPv phase transition predicted by DFT at 40 Gpa is not observed up to 54 GPa.

36 MATERIALS SCIENCE↗