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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO 4 and TmPO 4

Zircon-type holmium phosphate (HoPO 4 ) and thulium phosphate (TmPO 4 ) have been studied by single-crystal x-ray diffraction and ab initio calculations. We report on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The equation of state for both compounds is accurately determined. We have also obtained information on the polyhedral compressibility which is used to explain the anisotropic axial compressibility and the bulk compressibility. Both compounds are ductile and more resistive to volume compression than to shear deformation at all pressures. Furthermore, the elastic anisotropy is enhanced upon compression. Finally, the calculations indicate that the possible causes that make the zircon structure unstable are mechanical instabilities and the softening of a silent B 1u mode.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Investigation of Mild Steel Thin-Wall Tubes in Unfilled and Foam-Filled Triangle, Square, and Hexagonal Cross Sections Under Compression Load

This study has examined proposed structures with mild steel-reinforced LM30 aluminum (Al) alloy having diversely unfilled and 10 wt.% SiCp composite foam-filled tubes for improving axial compression performance. This class of material has novel physical, mechanical, and electrical properties along with low density. In the present experiment, Al alloy foams were prepared by the melt route technique using metal hydride powder as a foaming agent. Crash energy phenomena for diverse unfilled and foam-filled in mild steel thin-wall tubes (triangular, square and hexagonal) were studied as well. Compression deformation investigation was conducted at strain rates of 0.001-0.1/s for evaluating specific energy absorption (SEA) under axial loading conditions. The results were examined to measure plateau stress, maximum densification strain, and deformation mechanism of the materials. Specific energy absorption and total energy absorption capacities of the unfilled and filled sections were determined from the compressive stress–strain curves, which were then compared with each other.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Residual Stresses in SAVY 4000 and Hagan Container Bodies

Chloride-induced stress corrosion cracking (SCC) has been investigated as a potential failure mechanism for the SAVY 4000 and the Hagan containers used to store plutonium-bearing materials at Los Alamos National Laboratory. This report discusses the regions of the container bodies most susceptible to SCC and the magnitude of the residual stresses in those regions. Boiling MgCl2 testing indicated that for both containers the region near the top weld was most susceptible to SCC. The Hagan showed through wall cracking after 22-24 hours of exposure both parallel (axial stresses) and perpendicular (hoop stresses) to the weld. The SAVY 4000 container showed significant cracking above and below the weld after 47 hours of exposure but there was no visual evidence of a through wall crack and the cracks did not leak water. Two through wall holes formed in the bottom of the SAVY 4000 container after 44-46 hours of exposure. For both containers, average “through wall” residual stresses were determined from hole drilling data 4 mm below the weld. In the Hagan body, average tensile hoop stresses were 194 MPa and average compressive axial stresses were -120 MPa. In the SAVY 4000 body, average compressive hoop stresses were 11 MPa and average tensile axial stresses were 25 MPa. Results suggest that because the Hagan container exhibited through wall cracking in a shorter time in boiling MgCl2 and had the higher average tensile stress, 194 MPa hoop stress, it is more susceptible to SCC than the SAVY 4000 container.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

[Cu(aq)] 2+ is structurally plastic and the axially elongated octahedron goes missing

High resolution (k = 18 Å –1 or k = 17 Å –1 ) copper K-edge EXAFS and MXAN (Minuit X-ray Absorption Near Edge) analyses have been used to investigate the structure of dissolved [Cu(aq)] 2+ in 1,3-propanediol (1,3-P) or 1,5-pentanediol (1,5-P) aqueous frozen glasses. EXAFS analysis invariably found a single axially asymmetric 6-coordinate (CN6) site, with 4×O eq = 1.97 Å, O ax1 = 2.22 Å, and O ax2 = 2.34 Å, plus a second-shell of 4×O water = 3.6 Å. However, MXAN analysis revealed that [Cu(aq)] 2+ occupies both square pyramidal (CN5) and axially asymmetric CN6 structures. The square pyramid included 4×H 2 O = 1.95 Å and 1×H 2 O = 2.23 Å. The CN6 sites included either a capped, near perfect, square pyramid with 5×H 2 O = 1.94 ± 0.04 Å and H 2 O ax = 2.22 Å (in 1,3-P) or a split axial configuration with 4×H 2 O = 1.94, H 2 O ax1 = 2.14 Å, and H 2 O ax2 = 2.28 Å (in 1,5-P). The CN6 sites also included an 8-H 2 O second-shell near 3.7 Å, which was undetectable about the strictly pyramidal sites. Equatorial angles averaging 94° ± 5° indicated significant departures from tetragonal planarity. MXAN assessment of the solution structure of [Cu(aq)] 2+ in 1,5-P prior to freezing revealed the same structures as previously found in aqueous 1M HClO 4 , which have become axially compressed in the frozen glasses. [Cu(aq)] 2+ in liquid and frozen solutions is dominated by a 5-coordinate square pyramid, but with split axial CN6 appearing in the frozen glasses. Among these phases, the Cu–O axial distances vary across 1 Å, and the equatorial angles depart significantly from the square plane. Although all these structures remove the d x 2 –y 2 , d z 2 degeneracy, no structure can be described as a Jahn-Teller (JT) axially elongated octahedron. The JT-octahedral description for dissolved [Cu(aq)] 2+ should thus be abandoned in favor of square pyramidal [Cu(H 2 O) 5 ] 2+ . The revised ligand environments have bearing on questions of the Cu(i)/Cu(ii) self-exchange rate and on the mechanism for ligand exchange with bulk water. In conclusion, the plasticity of dissolved Cu(ii) complex ions falsifies the foundational assumption of the rack-induced bonding theory of blue copper proteins and obviates any need for a thermodynamically implausible protein constraint.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Multistage Axial Hydro-Forging Sequence: A New Forming Approach for Manufacturing of Double-Stepped Tubes

To manufacture the large-expansion-ratio double-stepped tube without thinning, a new approach known as multistage axial hydro-forging sequence has been proposed in this study. The whole forming process is divided into five stages. Compared with traditional tube hydroforming, the thickness can be increased by axial compression deformation to reduce the thinning ratio and enhance the forming capacity of the tube in hydro-forging stage and double-stepped hydro-forging stage, respectively. The proposed multistage axial hydro-forging sequence process was implemented by experiments along with the finite element simulation to validate its feasibility. The suitable loading path to prevent defects such as wrinkle and thinning was discussed. The results showed that double-stepped tube with large expansion ratio can be produced successfully with movable dies’ design. There is no thinning in the final tube, particularly in all stepped area, and a better thickness distribution could be achieved. As a result, the proposed multistage axial hydro-forging sequence can be a feasible forming approach for the fabrication of large-expansion-ratio double-stepped tubes with high reliability.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Discrepancy in the Critical State Void Ratio of Poorly Graded Sand due to Shear Strain Localization

The critical state (CS) concept is a theoretical framework that models the constitutive behavior of soils, including sand and other granular materials. It supports the notion of a unique postfailure state, where the soil ultimately experiences continuous shearing with no change in the plastic volumetric strain. However, the published literature has frequently noted the nonconvergence of sand specimens with different initial densities to a unique CS in the compression plane due to many factors such as specimen fabric, particle morphology, breakage, and grain size distribution. This paper examines the CS for poorly graded (uniform) glass beads and 3 different types of silica sands using 50 conventional triaxial compression (CTC) experiments, 12 oedometer tests, and in situ synchrotron microcomputed tomography (SMT) scans for 10 CTC experiments. The results of the 50 CTC experiments revealed a diffused CS zone in the compression plane, which was further examined using the in situ SMT scans. A thorough three-dimensional image analysis of the SMT scans accurately quantified the evolution of the local void ratio (elocal) versus axial compression within zones of intensive shearing toward the center of the specimen. The evolution of the void ratio was also measured using the entire volume of the specimen (eglobal). At the CS, the elocal/eglobal ratio was assessed to be ~1.25 when a single shear band developed within the scanned specimens and ~1.1-1.15 for specimens that failed via external bulging that was internally manifested by the development of multiple shear bands. This finding suggests that the CS zone in the compression plane can be attributed to the common wrong consideration of eglobal evolution in lieu of elocal within the developing shear bands. Furthermore, the lack of shear band development in uniaxial compression has made the results of the oedometer test reliable in quantifying the CS parameters in the compression plane.

58 GEOSCIENCES↗
DOE OSTI2020

Structural Modifications of Single-Crystal Aragonite CaCO 3 Beginning at ~15 GPa: In Situ Vibrational Spectroscopy and X-Ray Diffraction Evidence

The structural chemistry of carbonates under mantle conditions facilitates our understanding of carbon recycling pathways in the earth’s interior. It also has impacts on the dynamics of mantle–slab interactions. Aragonite is a common calcium carbonate mineral in pelagic marine sediments. The structural chemistry of single-crystal aragonite during successive compression and the behavior of a structural H+ have been investigated by micro-vibrational spectroscopy and synchrotron X-ray diffraction techniques in diamond anvil cells. We describe a reduction of the b-axial compressibility beginning at ~15 GPa, and the related discontinuities in the first-order derivatives of the vibrational modes. The structural modifications of aragonite are manifested by mutations occurring in the pressure relations of the wavenumbers of the O-C-O bending modes, and of the bandwidth and band intensities of the measured internal and external modes. These anomalies are indicative of changes occurring in the force constant of the C-O bonds, and possibly a second-order phase transition. Besides, the [CaO 9 ] polyhedra begin to deform, possibly with some Ca-O bonds becoming elongated and the others shortening. An increase in the co-ordination number for the Ca 2+ sites could be expected under higher pressures. Additionally, the weakening of the OH modes may imply H + -loss from the aragonite lattice above 11.5 GPa.

58 GEOSCIENCES↗
DOE OSTI2020

Uniaxial compression of [001]-oriented CaFe 2 As 2 single crystals:the effects of microstructure and temperature on superelasticity Part I: Experimental observations

Micropillar compression experiments on [001]-oriented CaFe 2 As 2 single crystals have recently revealed the existence of superelasticity with a remarkably high elastic limit of over 10%. The collapsed tetragonal phase transition, which is a uni-axial contraction process in which As-As bonds are formed across an intervening Ca-plane, is the main mechanism of superelasticity. Usually, superelasticity and the related structural transitions are affected strongly by both the microstructure and the temperature. As such, in this study, we investigated how the microstructure and temperature affect the superelasticity of [001]-oriented CaFe 2 As 2 micropillars cut from solution-grown single crystals, by performing a combination of in-situ cryogenic micromechanical testing and transmission electron microscopy studies. Our results show that the microstructure of CaFe 2 As 2 is influenced strongly by the crystal growth conditions and by subsequent heat treatment. The presence of Ca and As vacancies and FeAs nanoprecipitates affect the mechanical behavior significantly. In addition, the onset stress for the collapsed tetragonal transition decreases gradually as the temperature decreases. These experimental results are discussed primarily in terms of the formation of As-As bonds, which is the essential feature of this mechanism for superelasticity. Our research outcomes provide a more fundamental understanding of the superelasticity exhibited by CaFe 2 As 2 under uni-axial compression.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Axial confinement of wire array Z-pinch precursor plasmas by a pulsed magnetic mirror field

A novel wire-array Z-pinch platform has been developed to study the effect of a pulsed magnetic mirror field on a collisional high energy density plasma. The mirror is driven in series with the Z-pinch target and, therefore, scales with driver current. Axial confinement is observed based on visible imaging and axial flow velocity measurements. The presence of axial compressing J xB force is determined indirectly based on Thomson scattering and interferometry measurements and corroborated by three-dimensional extended-MHD simulations. Compared to non-magnetized wire array Z-pinch, a modified pulsed mirror configuration is observed to increase precursor plasma thermal energy density by about 30%. If optimized, such a configuration could potentially improve magnetized liner inertial fusion performance by reducing axial plasma end loss.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Effect of Carbon on the Volume of Solid Iron at High Pressure: Implications for Carbon Substitution in Iron Structures and Carbon Content in the Earth’s Inner Core

Understanding the effect of carbon on the density of hcp (hexagonal-close-packed) Fe-C alloys is essential for modeling the carbon content in the Earth’s inner core. Previous studies have focused on the equations of state of iron carbides that may not be applicable to the solid inner core that may incorporate carbon as dissolved carbon in metallic iron. Carbon substitution in hcp-Fe and its effect on the density have never been experimentally studied. We investigated the compression behavior of Fe-C alloys with 0.31 and 1.37 wt % carbon, along with pure iron as a reference, by in-situ X-ray diffraction measurements up to 135 GPa for pure Fe, and 87 GPa for Fe-0.31C and 109 GPa for Fe-1.37C. The results show that the incorporation of carbon in hcp-Fe leads to the expansion of the lattice, contrary to the known effect in body-centered cubic (bcc)-Fe, suggesting a change in the substitution mechanism or local environment. The data on axial compressibility suggest that increasing carbon content could enhance seismic anisotropy in the Earth’s inner core. The new thermoelastic parameters allow us to develop a thermoelastic model to estimate the carbon content in the inner core when carbon is incorporated as dissolved carbon hcp-Fe. The required carbon contents to explain the density deficit of Earth’s inner core are 1.30 and 0.43 wt % at inner core boundary temperatures of 5000 K and 7000 K, respectively.

58 GEOSCIENCES↗
DOE OSTI2018

Discrete element modeling of deformable pinewood chips in cyclic loading test

The design of efficient lignocellulosic biomass feedstock systems is challenging, as current laboratory characterization and design methods were developed primarily for fine powders with relatively low compressibility. Here, the discrete element method (DEM) is gaining prominence as an alternative method for modeling the bulk flow and transport of particulate materials in hoppers and feeders. However, prior DEM simulations investigating the flow of wood chips modeled the particles as simple rigid geometries such as spheres, rods or blocks, and neglected the effects of particle deformability and irregular shapes. As a consequence, those simplified DEM models may not provide enough key diagnosis to help improve the design of biomass feeding and handling equipment. This work presents a bonded-sphere DEM approach for characterizing the mechanical behavior of bulk flexible, deformable pinewood chips in a cyclic stress loading test. Clustered spheres that can bend and twist via elastic bonds are used to model irregular-shape particles in real pinewood chip samples. An axial compression tester, which contains 0.06 million bonded-sphere particles (1.35 million spheres) in a quarter cylinder, is simulated with a domain size similar to the experiments. With careful calibration, the simulations have delivered the bulk densities and the bulk moduli of elasticity that are in good agreement with those measured in the corresponding experiments. However, it is also been found challenging for the present DEM model to accurately predict the overall stress-strain behavior of bulk pinewood chips, especially the large sustained plastic deformation during unloading. Additional numerical tests have shown that the adjustment in certain contact parameters (e.g. bond stiffness) can lead to profound solution improvement, but meanwhile will induce extra challenges such as increased computing time. Future work will include an elasto-plastic particle bond model to enhance the simulation fidelity.

42 ENGINEERING↗
DOE OSTI2023

Mechanical and thermomechanical properties of an LLM-105 based PBX high explosive with and without accelerated aging

In this paper we present measurements and analysis on the mechanical and thermomechanical properties of the LLM-105 based plastic bonded high explosive RX-55-DQ. Specifically we present uni-axial compression, and thermal measurements (CTE and ratchet growth), and for some of the measurements we provide a comparison to measurements on TATB-based PBX 9502. We also present the same mechanical property measurements performed on RX-55-DQ samples that underwent accelerated aging.

thermomechnical properties↗
DOE OSTI2020

High-pressure structural behavior and elastic properties of U3Si5: A combined synchrotron XRD and DFT study

We present an integrated experimental and theoretical study of the structural behavior of U 3 Si 5 at highpressure conditions using angle-dispersive synchrotron X-ray diffraction (XRD) in a diamond anvil cell (DAC) and density functional theory (DFT) calculations. On increasing pressure, the ambient hexagonal structure of U 3 Si 5 with space group P6/mmm remains stable up to 16.7 GPa, the maximum pressure tested with DAC. The bulk modulus and the a- and c-axial moduli of U 3 Si 5 were experimentally determined to be 126 ± 4 GPa, 173 ± 8 GPa and 79.7 ± 4.3 GPa, respectively. Thus an anisotropy in the axial compressibility of U 3 Si 5 is observed with its c-axis being more compressible than the a-axis. Our DFT calculation results are in general agreement with the experimental values, including reproducing the compressibility anisotropy. A comparison of the bulk modulus of U 3 Si 5 to those of other U-Si compounds reveals a general trend that the bulk modulus of U-Si decreases with increasing U/(U+Si) ratio.

36 MATERIALS SCIENCE↗
DOE OSTI2023

SPH modeling of biomass granular flow: Theoretical implementation and experimental validation

The commercialization of biomass-derived energy is impeded by flowability challenges arising from the feeding and handling of granular biomass materials in full-scale biorefineries. To overcome these obstacles, a robust and accurate model to simulate the flow of granular biomass is indispensable. However, conventional mesh-based numerical codes are limited by inherent mesh distortion in simulating large deformation that commonly occurs in granular biomass handling. Here, in this study, we propose a graphics processing unit (GPU)-accelerated meshless Smoothed Particle Hydrodynamics (SPH) code to model the flow of granular biomass materials. A modified void ratio-based mass conversation, a hybrid particle-to-particle/surface frictional boundary treatment, and a hypoplastic constitutive model are implemented. Four numerical examples, an elastic block sliding on inclined planes, sand column collapse, Angle of Repose, and axial compression tests for pine chips, were simulated using the developed SPH code. The results demonstrate good agreement between numerical predictions and analytical and experimental data for all four examples, validating the SPH code and increasing confidence that it can be applied to simulate more complex granular biomass handling processes, such as hopper feeding or auger conveyance.

09 BIOMASS FUELS↗
DOE OSTI2022

Novel Class of Rhenium Borides Based on Hexagonal Boron Networks Interconnected by Short B 2 Dumbbells

Transition metal borides are known due to their attractive mechanical, electronic, refractive, and other properties. A new class of rhenium borides was identified by synchrotron single-crystal X-ray diffraction experiments in laser-heated diamond anvil cells between 26 and 75 GPa. Recoverable to ambient conditions, compounds rhenium triboride (ReB 3 ) and rhenium tetraboride (ReB 4 ) consist of close-packed single layers of rhenium atoms alternating with boron networks built from puckered hexagonal layers, which link short bonded (~ 1.7 angstrom) axially oriented B 2 dumbbells. The short and incompressible Re-B and B-B bonds oriented along the hexagonal c-axis contribute to low axial compressibility comparable with the linear compressibility of diamond. Sub-millimeter samples of ReB 3 and ReB 4 were synthesized in a large-volume press at pressures as low as 33 GPa and used for material characterization. Crystals of both compounds are metallic and hard (Vickers hardness, H V = 34(3) GPa). Geometrical, crystal-chemical, and theoretical analysis considerations suggest that potential ReB x compounds with x > 4 can be based on the same principle of structural organization as in ReB 3 and ReB 4 and possess similar mechanical and electronic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Equation of State and Spin Crossover of (Al, Fe)–Phase H

The transport of hydrogen into Earth's deep interior may have an impact on lower mantle dynamics as well as on the seismic signature of subducted material. Due to the stability of the hydrous phases δ-AlOOH (delta phase), MgSiO 2 (OH) 2 (phase H), and ε-FeOOH at high temperatures and pressures, their solid solutions may transport significant amounts of hydrogen as deep as the core-mantle boundary. Here we have constrained the equation of state, including the effects of a spin crossover in the Fe 3+ atoms, of (Al, Fe)-phase H: Al 0.84 Fe 3+ 0.07 Mg 0.02 Si 0.06 OOH, using powder X-ray diffraction measurements to 125 GPa, supported by synchrotron Mössbauer spectroscopy measurements on (Al, Fe)-phase H and δ-(Al, Fe)OOH. The changes in spin state of Fe 3+ in (Al, Fe)-phase H results in a significant decrease in bulk sound velocity and occurs over a different pressure range (48–62 GPa) compared with δ-(Al, Fe)OOH (32–40 GPa). Changes in axial compressibilities indicate a decrease in the compressibility of hydrogen bonds in (Al, Fe)-phase H near 30 GPa, which may be associated with hydrogen bond symmetrization. The formation of (Al, Fe)-phase H in subducted oceanic crust may contribute to scattering of seismic waves in the mid-lower mantle (~1,100–1,550 km). Accumulation of 1–4 wt.% (Al, Fe)-phase H could reproduce some of the seismic signatures of large, low seismic-velocity provinces. Our results suggest that changes in the electronic structure of phases in the (δ-AlOOH)-(MgSiO 2 (OH) 2 )-(ε-FeOOH) solid solution are sensitive to composition and that the presence of these phases in subducted oceanic crust could be seismically detectable throughout the lower mantle.

58 GEOSCIENCES↗
DOE OSTI2025

Deformation of Hydrous Phases Egg [AlSiO 3 (OH)], δ [AlO(OH)] and Stishovite [Si 1‐n H 4n O 2 ] Relevant to Anisotropy of the Earth's Mantle

Seismic anisotropy of the Earth's mantle has been mostly attributed to crystallographic preferred orientation (CPO) generated during subduction and convection of an anhydrous mantle. But some hydrous phases are also stable at mantle conditions. Here we present results from diamond-anvil cell deformation experiments at high pressure and temperature on hydrous phases Egg [AlSiO 3 (OH)], δ [AlO(OH)] and hydrous stishovite [Si 1-n H 4n O 2 ], transformed from the clay mineral kaolinite. They develop strong CPO during axial compression, suggesting that they likely contribute to seismic anisotropy and heterogeneity in the mantle. Comparing experimental results with viscoplastic polycrystal plasticity models suggest that phase Egg deforms dominantly by (001) slip, δ by (010) slip and stishovite by {100} slip which could be incorporated in future models of mantle geodynamics.

58 GEOSCIENCES↗