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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Bayesian inference for heterogeneous caprock permeability based on above zone pressure monitoring

The presence of faults/ fractures or highly permeable zones in the primary sealing caprock of a CO2 storage reservoir can result in leakage of CO2. Monitoring of leakage requires the capability to detect and resolve the onset, location, and volume of leakage in a systematic and timely manner. Pressure-based monitoring possesses such capabilities. This study demonstrates a basis for monitoring network design based on the characterization of CO2 leakage scenarios through an assessment of the integrity and permeability of the caprock inferred from above zone pressure measurements. Four representative heterogeneous fractured seal types are characterized to demonstrate seal permeability ranging from highly permeable to impermeable. Based on Bayesian classification theory, the probability of each fractured caprock scenario given above zone pressure measurements with measurement error is inferred. The sensitivity to injection rate and caprock thickness is also evaluated and the probability of proper classification is calculated. The time required to distinguish between above zone pressure outcomes and the associated leakage scenarios is also computed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Compressibility and thermoelectric behavior of TiCoSb half-Heusler compound at high pressures

We have performed high-pressure structural, electrical, and thermal property measurements on half-Heusler thermoelectric compound, TiCoSb. High-pressure powder diffraction measurements have been performed in an angle-dispersive geometry using synchrotron x-rays up to 115 GPa using a diamond anvil cell. The results show the cubic crystal structure (F-43m) stable and no pressure induced structural phase transitions were observed over the entire pressure range. The electrical and thermal properties were studied up to 5 GPa using a Paris-Edinburgh press equipped with a specialized sample cell assembly. The compressibility, variation of thermal conductivity, Seebeck co-efficient and thermoelectric figure of merit (ZT) for the material are discussed in detail.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Pressure-induced phase transitions in rubidium azide: Studied by in-situ x-ray diffraction

We present the in-situ X-ray diffraction studies of RbN{sub 3} up to 42.0 GPa at room temperature to supplement the high pressure exploration of alkali azides. Two pressure-induced phase transitions of α-RbN{sub 3} → γ-RbN{sub 3} → δ-RbN{sub 3} were revealed at 6.5 and 16.0 GPa, respectively. During the phase transition of α-RbN{sub 3} → γ-RbN{sub 3}, lattice symmetry decreases from a fourfold to a twofold axis accompanied by a rearrangement of azide anions. The γ-RbN{sub 3} was identified to be a monoclinic structure with C2/m space group. Upon further compression, an orthogonal arrangement of azide anions becomes energetically favorable for δ-RbN{sub 3}. The compressibility of α-RbN{sub 3} is anisotropic due to the orientation of azide anions. The bulk modulus of α-RbN{sub 3} is 18.4 GPa, quite close to those of KN{sub 3} and CsN{sub 3}. By comparing the phase transition pressures of alkali azides, their ionic character is found to play a key role in pressure-induced phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Nanoscale pressure sensors realized from suspended graphene membrane devices

We study the transport properties of graphene layers placed over ∼200 nm triangular holes via attached electrodes under applied pressure. We find that the injected current division between counter electrodes depends on pressure and can be used to realize a nanoscale pressure sensor. Estimating various potential contributions to the resistivity change of the deflected graphene membrane including piezoresistivity, changing gate capacitance, and the valley Hall effect due to the pressure-induced synthetic magnetic field, we find that the valley Hall effect yields the largest expected contribution to the longitudinal resistivity modulation for accessible device parameters. Such devices in the ballistic transport regime may enable the realization of tunable valley polarized electron sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Generation of ultra-high-pressure shocks by collision of a fast plasma projectile driven in the laser-induced cavity pressure acceleration scheme with a solid target

A novel, efficient method of generating ultra-high-pressure shocks is proposed and investigated. In this method, the shock is generated by collision of a fast plasma projectile (a macro-particle) driven by laser-induced cavity pressure acceleration (LICPA) with a solid target placed at the LICPA accelerator channel exit. Using the measurements performed at the kilojoule PALS laser facility and two-dimensional hydrodynamic simulations, it is shown that the shock pressure ∼ Gbar can be produced with this method at the laser driver energy of only a few hundred joules, by an order of magnitude lower than the energy needed for production of such pressure with other laser-based methods known so far.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Non-resonant destabilization of (1/1) internal kink mode by suprathermal electron pressure

New experimental observations are reported on the structure and dynamics of short-lived periodic (1, 1) “fishbone”-like oscillations that appear during radio frequency heating and current-drive experiments in tokamak plasmas. For the first time, measurements can directly relate changes in the high energy electrons to the mode onset, saturation, and damping. In the relatively high collisionality of Alcator C-Mod with lower hybrid current drive, the instability appears to be destabilized by the non-resonant suprathermal electron pressure—rather than by wave-particle resonance, rotates toroidally with the plasma and grows independently of the (1, 1) sawtooth crash driven by the thermal plasma pressure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Atmospheric pressure X-ray photoelectron spectroscopy apparatus: Bridging the pressure gap

One of the main goals in catalysis is the characterization of solid/gas interfaces in a reaction environment. The electronic structure and chemical composition of surfaces become heavily influenced by the surrounding environment. However, the lack of surface sensitive techniques that are able to monitor these modifications under high pressure conditions hinders the understanding of such processes. This limitation is known throughout the community as the “pressure gap.” We have developed a novel experimental setup that provides chemical information on a molecular level under atmospheric pressure and in presence of reactive gases and at elevated temperatures. This approach is based on separating the vacuum environment from the high-pressure environment by a silicon nitride grid—that contains an array of micrometer-sized holes—coated with a bilayer of graphene. Using this configuration, we have investigated the local electronic structure of catalysts by means of photoelectron spectroscopy and in presence of gases at 1 atm. The reaction products were monitored online by mass spectrometry and gas chromatography. The successful operation of this setup was demonstrated with three different examples: the oxidation/reduction reaction of iridium (noble metal) and copper (transition metal) nanoparticles and with the hydrogenation of propyne on Pd black catalyst (powder).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Pressure-induced structural transition in chalcopyrite ZnSiP 2

In this paper, the pressure-dependent phase behavior of semiconducting chalcopyrite ZnSiP 2 was studied up to 30 GPa using in situ X-ray diffraction and Raman spectroscopy in a diamond-anvil cell. A structural phase transition to the rock salt type structure was observed between 27 and 30 GPa, which is accompanied by soft phonon mode behavior and simultaneous loss of Raman signal and optical transmission through the sample. The high-pressure rock salt type phase possesses cationic disorder as evident from broad features in the X-ray diffraction patterns. The behavior of the low-frequency Raman modes during compression establishes a two-stage, order-disorder phase transition mechanism. Finally, the phase transition is partially reversible, and the parent chalcopyrite structure coexists with an amorphous phase upon slow decompression to ambient conditions.

58 GEOSCIENCES↗
DOE OSTI2015

High pressure studies using two-stage diamond micro-anvils grown by chemical vapor deposition

Ultra-high static pressures have been achieved in the laboratory using a two-stage micro-ball nanodiamond anvils as well as a two-stage micro-paired diamond anvils machined using a focused ion-beam system. The two-stage diamond anvils’ designs implemented thus far suffer from a limitation of one diamond anvil sliding past another anvil at extreme conditions. We describe a new method of fabricating two-stage diamond micro-anvils using a tungsten mask on a standard diamond anvil followed by microwave plasma chemical vapor deposition (CVD) homoepitaxial diamond growth. A prototype two stage diamond anvil with 300 μm culet and with a CVD diamond second stage of 50 μm in diameter was fabricated. We have carried out preliminary high pressure X-ray diffraction studies on a sample of rare-earth metal lutetium sample with a copper pressure standard to 86 GPa. Furthermore, the micro-anvil grown by CVD remained intact during indentation of gasket as well as on decompression from the highest pressure of 86 GPa.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High pressure structural phase transitions in Dysprosium to 202 GPa

High pressure structural phase transitions in heavy lanthanide metal Dysprosium (Dy) have been studied to 202 GPa (Volume Compression V/V 0 = 0.36) in a diamond anvil cell employing copper as an internal x-ray pressure standard. The previously assigned monoclinic (C2/m) phase above 72 GPa has been reexamined and assigned to an orthorhombic phase with sixteen atoms per cell (oF16) based on structural refinements. The equation of state is presented to 202 GPa and indicates a volume change of 2.3% during the structural phase transition from distorted face-centered cubic (hR24) phase to oF16 phase at 72 GPa. The oF16 phase can be regarded as a pseudo-orthorhombic eight-layered structure with (b/c) ratio decreasing from an ideal value of $\sqrt{3}$ with increasing pressure to 202 GPa. The ultrahigh pressure structural phases of Dy are compared with other members of the lanthanide series.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Rod Internal Pressure Distribution and Uncertainty Analysis Using FRAPCON

The discharge rod internal pressure (RIP) and cladding hoop stress (CHS) distributions are quantified for Watts Bar Nuclear Unit 1 (WBN1) fuel rods by modeling core cycle design data, operation data, and as-built fuel enrichments and densities of each fuel rod in FRAPCON-3.5. A methodology is developed that tracks intercycle assembly movements and assembly batch fabrication information to build individual FRAPCON inputs for each evaluated WBN1 fuel rod. An alternate model for the amount of helium released from the zirconium diboride (ZrB 2 ) integral fuel burnable absorber (IFBA) layer is derived and applied to FRAPCON output data to quantify the RIP and CHS for these types of fuel rods. SCALE/Polaris is used to quantify fuel rod–specific spectral quantities and the amount of gaseous fission products produced in the fuel for use in FRAPCON inputs. Fuel rods with ZrB 2 IFBA layers (i.e., IFBA rods) are determined to have RIP predictions that are elevated when compared to fuel rods without IFBA layers (i.e., standard rods) despite the fact that IFBA rods often have reduced fill pressures and annular fuel pellets. The primary contributor to elevated RIP predictions at burnups less than and greater than 30 GWd/tonne U is determined to be the total fuel rod void volume and the amount of released fission gas in the fuel rod, respectively. Cumulative distribution functions (CDFs) are prepared from the distribution of RIP and CHS predictions for all standard and IFBA rods. The provided CDFs allow for the determination of the portion of WBN1 fuel rods that exceeds a specified RIP or CHS limit. Results are separated into IFBA and standard rods so that the two groups may be analyzed individually. FRAPCON results are provided in sufficient detail to enable the recalculation of the RIP while considering any desired plenum gas temperature, total void volume, or total amount of gas present in the void volume. A method to predict the CHS from a determined or assumed RIP is also proposed that is based on the approximately linear relationship between the CHS and the RIP. Finally, improvements to the computational methodology of FRAPCON are proposed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

High-pressure compressibility and vibrational properties of (Ca,Mn)CO 3

Knowledge of potential carbon carriers such as carbonates is critical for our understanding of the deep-carbon cycle and related geological processes within the planet. Here we investigated the high-pressure behavior of (Ca,Mn)CO 3 up to 75 GPa by synchrotron single-crystal X-ray diffraction, laser Raman spectroscopy, and theoretical calculations. MnCO 3 -rich carbonate underwent a structural phase transition from the CaCO 3 -I structure into the CaCO 3 -VI structure at 45–48 GPa, while CaCO 3 -rich carbonate transformed into CaCO 3 -III and CaCO 3 -VI at approximately 2 and 15 GPa, respectively. The equation of state and vibrational properties of MnCO 3 -rich and CaCO 3 -rich carbonates changed dramatically across the phase transition. The CaCO 3 -VI-structured CaCO 3 -rich and MnCO 3 -rich carbonates were stable at room temperature up to at least 53 and 75 GPa, respectively. In conclusion, the addition of smaller cations (e.g., Mn 2+ , Mg 2+ , and Fe 2+ ) can enlarge the stability field of the CaCO 3 -I phase as well as increase the pressure of the structural transition into the CaCO 3 -VI phase.

58 GEOSCIENCES↗
DOE OSTI2016

Pressure-Induced Bandgap Optimization in Lead-Based Perovskites with Prolonged Carrier Lifetime and Ambient Retainability

Bond length and bond angle exhibited by valence electrons is essential to the core of chemistry. Using lead-based organic–inorganic perovskite compounds as an exploratory platform, it is demonstrated that the modulation of valence electrons by compression can lead to discovery of new properties of known compounds. Yet, despite its unprecedented progress, further efficiency boost of lead-based organic–inorganic perovskite solar cells is hampered by their wider bandgap than the optimum value according to the Shockley–Queisser limit. By modulating the valence electron wavefunction with modest hydraulic pressure up to 2.1 GPa, the optimized bandgap for single-junction solar cells in lead-based perovskites, for the first time, is achieved by narrowing the bandgap of formamidinium lead triiodide (HC(NH 2 ) 2 PbI 3 ) from 1.489 to 1.337 eV. Strikingly, such bandgap narrowing is partially retained after the release of pressure to ambient, and the bandgap narrowing is also accompanied with double-prolonged carrier lifetime. With First-principles simulation, this work opens a new dimension in basic chemical understanding of structural photonics and electronics and paves an alternative pathway toward better photovoltaic materials-by-design.

14 SOLAR ENERGY↗
DOE OSTI2018

Pressure‐Tuneable Visible‐Range Band Gap in the Ionic Spinel Tin Nitride

Abstract The application of pressure allows systematic tuning of the charge density of a material cleanly, that is, without changes to the chemical composition via dopants, and exploratory high‐pressure experiments can inform the design of bulk syntheses of materials that benefit from their properties under compression. The electronic and structural response of semiconducting tin nitride Sn 3 N 4 under compression is now reported. A continuous opening of the optical band gap was observed from 1.3 eV to 3.0 eV over a range of 100 GPa, a 540 nm blue‐shift spanning the entire visible spectrum. The pressure‐mediated band gap opening is general to this material across numerous high‐density polymorphs, implicating the predominant ionic bonding in the material as the cause. The rate of decompression to ambient conditions permits access to recoverable metastable states with varying band gaps energies, opening the possibility of pressure‐tuneable electronic properties for future applications.

Kearney, John S. C.↗