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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Enhanced Firn Densification in High‐Accumulation Shear Margins of the NE Greenland Ice Stream

Firn thickness across the NE Greenland Ice Stream is a function of accumulated strain, with thinner firn in the high‐strain margins of the ice stream. We present a novel technique for extracting firn density from previously collected seismic reflection profiles and apply this technique across both shear margins of NE Greenland Ice Stream. Firn is up to 30 m thinner in the vicinity of the ice stream shear margins. Snow accumulation rates across the ice stream were calculated from airborne ice‐penetrating radar data, calibrated with ground‐based firn density measurements from a shallow core. We find that accumulation is ~20% higher in the shear margins compared to the surroundings. The higher density firn adjacent to shear margins is due to high along‐flow stresses that accelerate firn densification and develops despite the higher accumulation rate favoring lower density. These firn density variations influence subglacial hydropotential by changing the ice surface slope and overburden pressure and may influence subglacial water flow. These results demonstrate the importance of high‐resolution firn surveys in studies of shear‐margin dynamics.

ice stream↗
DOE OSTI2023

Instability of Rock-Salt Cubic NbN in Density Functional Calculations

All-nitride semiconductor/superconductor heterojunctions utilizing cubic niobium nitride (NbN) are a promising approach to superconducting quantum circuits for next-generation quantum-information systems. However, there are fundamental open questions on the atomic structure of NbN. In calculations with several levels of density functional theory (DFT), we find that the cubic rocksalt structure NbN (Fm-3m, 225) is energetically very unstable against the ground state hexagonal NbN in a tungsten carbide (P-6m2, 187) type lattice. To better understand the appearance of a cubic phase in numerous experiments, we perform a DFT study on possible NbN structures, determining the energy ordering between different polymorphs from databases and structure prediction. We perform supercell calculations of disordered NbN, finding that the rocksalt structure is dynamically unstable and relaxes to a lower energy monoclinic phase (C2/m, 12), which retains an approximate average cubic symmetry. However, the associated energy gain is not substantial enough for a plausible explanation for cubic NbN. We further investigate the role of external factors such as in-plane strain during epitaxial growth as well as the presence of off-stoichiometry and impurity doping on the energy ordering.

CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SU↗
DOE OSTI2025

Electronic Excitation‐Driven β‐Ga 2 O 3 Metastability Transformation and Self‐Organization Mechanism: β→κ/γ/δ Phases

Here, irradiation-driven multiphase self-organization presents emergent opportunities for the customization of nanoscale engineering properties, dynamically tuning strain-field distributions and interfacial electronic structures. Responding to intense electronic excitation-induced energy deposition, the dominant phase transformations, with varying Gibbs free energy $Δ,G^o_f$ are confirmed as β → κ → γ → δ that are located in specific microregions for Gallium (III) oxide (Ga 2 O 3 ), as follows: (i) Surface-localized interstitial accumulation under compressive stress triggers β → δ via semi-coherent interface formation. (ii) Tensile stress within latent tracks drives vacancy-mediated oxygen layer truncation (4/12 periodicity along ⟨0001⟩), stabilizing coherent 4H (ABCB) κ and 3C (ABC) β (ABC) interfaces through strain-compensated octahedral distortion. (iii) Screw dislocation-mediated lattice relaxation induces β → γ via cation disordering (Ga 3+ occupancy at β-interstitial sites), forming metastable spinel γ with mixed occupancy across 16d/8a Wyckoff sites. Irradiation-driven β-Ga 2 O 3 →κ/γ/δ transitions, as mechanistically revealed via inelastic thermal spike (i-TS) calculations and molecular dynamics simulations, induce defect-mediated nonlinear photoresponse, critical for optoelectronic engineering.

Han, Xinqing [Shandong Univ., Jinan (China)]↗
DOE OSTI2021

Anomalous elastic behavior of tantalum at high pressures: Experimental and theoretical studies

Elastic wave velocities of polycrystalline tantalum have been measured up to 13.6 GPa at room temperature using ultrasonic interferometry technique in a multi-anvil apparatus. The bulk and shear moduli, as well as their pressure derivatives are obtained using Eulerian 3rd order finite strain equations, yielding K S0 = 193.9(29) GPa, G 0 = 69.3(10) GPa, K S0' = 3.18(5) and G 0' = 0.88(1). Here the Steinberg-Guinan yield stress model is examined using the current shear modulus and its pressure derivative, where a slightly lower A 0 = 0.0127 GPa –1 compared to previous studies is obtained. First-principles calculations on the elasticity of tantalum have also been performed up to 200 GPa. Anomalous softening of the elastic shear constant C 44 and shear wave velocity V S is observed between 80– 180 GPa, whereas the anisotropy shows a softening-stiffening behavior with increasing pressure and reaches a minimum at around 150 GPa. Such anomalies might commonly originate from the nesting of Fermi surface for Group VB metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Chapter 7.1: Microalgae

Microalgae is a unique biomass resource that does not need to compete for land and water with other biomass feedstocks because it can be cultivated on low-quality unencumbered land using noncompetitive water types including saline and wastewater. It is included as a complementary resource alongside other biomass feedstocks reported in this study, albeit at higher biomass production costs reflective of more capital-intensive farming operations than typical for terrestrial biomass. Higher biomass costs can be offset by the potential to produce value-added coproducts unique to compositional constituents of microalgae. Relative to BT16, this chapter reflects the latest analysis from the 2022 Algae Harmonization Update, which uses the latest parameterized and high-performing saline algal strain, second-generation carbon capture of point-source waste CO2 and high-pressure pipeline transport resolved to specific point-source types, saline water sourcing up to 40,000 mg/L total dissolved solids for source and makeup water salinity, blowdown water treatment and recycle, and brine disposal handling. National-scale algal biomass availability potential was calculated at 152 million tons/yr ash-free dry weight (AFDW) (191 million tons/yr dry weight) at an average biomass productivity of 26.2 g/m2 -day AFDW (about 50 tons/acre/yr dry weight).1 The algal biomass was cultivated on 3.9 million acres of multi-criteria screened and potentially available land for CONUS and fixed 268 million tons of waste CO2 based on biomass uptake. The algae biomass can be produced at an average MBSP of $674/ton AFDW ($536/ton dry weight) in 2020 dollars,2 corresponding to a total energy potential of 3.3 quads/yr at an average MBSP of $31.2/MMBtu (higher-heating-value [HHV] basis).

algae↗
NASA NTRS1971

The role of creep in high temperature low cycle fatigue.

The significance of the role that creep can play in governing high-temperature, low-cycle fatigue resistance is investigated by conducting strain cycling tests on two high-temperature stainless steel alloys and making concurrent measurements of stress, temperature, and strain at various frequencies. The results are then analyzed in terms of damage imposed by creep and fatigue components. It is shown that creep can play an important and sometimes dominant role in low cycle fatigue at high temperatures. The results of the study include the findings that: (1) the simple life-fraction theory described is adequate for calculating creep damage when the cyclic creep rupture curve is used as a basis for analysis; (2) a method of universal slopes originally developed for room temperature use is sufficiently accurate at high temperature to be used to calculate pure fatigue damage; and (3) a linear creep-fatigue damage rule can explain the transitions observed from one failure mode to another.

Manson, S. S.↗
NASA NTRS1981

The axisymmetric elasticity problem for a laminated plate containing a circular hole

The elasticity problem for a laminated thick plate which consists of two bonded dissimilar layers and which contains a circular hole is considered. The problem is formulated for arbitrary axisymmetric tractions on the hole surface by using the Love strain function. Through the expansion of the boundary conditions into Fourier series the problem is reduced to an infinite system of algebraic equations which is solved by the method of reduction. Of particular interest in the problem are the stresses along the interface as they relate to the question of delamination failure of the composite plate. These stresses are calculated and are observed to become unbounded at the hole boundary. An approximate treatment of the singular behavior of the stress state is presented and the stress intensity factors are calculated.

Delale, F.↗
NASA NTRS1991

Optical measurements of unducted fan flutter

A nonintrusive optical method is described for flutter vibrations in unducted fan or propeller rotors and provides detailed spectral results for two flutter modes of a scaled unducted fan. The measurements were obtained in a high-speed wind tunnel. A single-rotor and a dual-rotor counterrotating configuration of the model were tested; however, only the forward rotor of the counterrotating configuration fluttered. Conventional strain gages were used to obtain flutter frequency; optical data provided complete phase results and an indication of the flutter mode shape through the ratio of the leading- to trailing-edge flutter amplitudes near the blade tip. The transonic regime exhibited some features that are usually associated with nonlinear vibrations. Experimental mode shape and frequencies were compared with calculated values that included centrifugal effects.

Kurkov, Anatole P.↗
NASA NTRS1994

Homogeneous turbulence subjected to mean flow with elliptic streamlines

Direct numerical simulations are performed for homogeneous turbulence with a mean flow having elliptic streamlines. This flow combines the effects of rotation and strain on the turbulence. Qualitative comparisons are made with linear theory for cases with high Rossby number. The nonlinear transfer process is monitored using a generalized skewness. In general, rotation turns off the nonlinear cascade; however, for moderate ellipticities and rotation rates the nonlinear cascade is turned off and then reestablished. Turbulence statistics of interest in turbulence modeling are calculated, including full Reynolds stress budgets.

Blaisdell, G. A.↗
NASA NTRS1993

Phase 2: HGM air flow tests in support of HEX vane investigation

Following the start of SSME certification testing for the Pratt and Whitney Alternate Turbopump Development (ATD) High Pressure Oxidizer Turbopump (HPOTP), cracking of the leading edge of the inner HEX vane was experienced. The HEX vane, at the inlet of the oxidizer bowl in the Hot Gas Manifold (HGM), accepts the HPOTP turbine discharge flow and turns it toward the Gaseous Oxidizer Heat Exchanger (GOX HEX) coil. The cracking consistently initiated over a specific circumferential region of the hex vane, with other circumferential locations appearing with increased run time. Since cracking had not to date been seen with the baseline HPOTP, a fluid-structural interaction involving the ATD HPOTP turbine exit flowfield and the HEX inner vane was suspected. As part of NASA contract NAS8-36801, Pratt and Whitney conducted air flow tests of the ATD HPOTP turbine turnaround duct flowpath in the MSFC Phase 2 HGM air flow model. These tests included HEX vane strain gages and additional fluctuating pressure gages in the turnaround duct and HEX vane flowpath area. Three-dimensional flow probe measurements at two stations downstream of the turbine simulator exit plane were also made. Modifications to the HPOTP turbine simulator investigated the effects on turbine exit flow profile and velocity components, with the objective of reproducing flow conditions calculated for the actual ATD HPOTP hardware. Testing was done at the MSFC SSME Dynamic Fluid Air Flow (Dual-Leg) Facility, at air supply pressures between 50 and 250 psia. Combinations of turbine exit Mach number and pressure level were run to investigate the effect of flow regime. Information presented includes: (1) Descriptions of turbine simulator modifications to produce the desired flow environment; (2) Types and locations for instrumentation added to the flow model for improved diagnostic capability; (3) Evaluation of the effect of changes to the turbine simulator flowpath on the turbine exit flow environment; and (4) Comparison of the experimental turbine exit flow environment to the environment calculated for the ATD HPOTP.

Cox, G. B., Jr.↗
NASA NTRS1939

Experimental Study of Deformation and of Effective Width in Axially Loaded Sheet-stringer Panels

The deformation of two sheet-stringer panels subjected to end compression under carefully controlled end conditions was measured at a number of points and at a number of loads, most of which were above the load at which the sheet had begun to buckle. The two panels were identical except for the sheet, which was 0.70-inch 24st alclad for specimen 1 and 0.025-inch 24st aluminum alloy for specimen 6. A technique was developed for attaching Tuckerman optical strain gauges to the sheet without disturbing the strain distribution in the sheet by the method of attachment. This technique was used to explore the strain distribution in the sheet at various loads. The twisting and the bending of the stringers was measured by means of pointers attached to the stringers. The shape of the buckles in the sheet of specimen 6 was recorded at two loads by means of plaster casts. The sheet and the stringer loads at failure are compared with the corresponding loads for five similar panels tested at the Navy Model Basin. A detailed comparison is made between the measured deformation of the buckled sheet and the deformation calculated from approximate theories for the deformation in a rectangular sheet with freely supported edges buckling under end compression advanced by Timoshenko, Frankland, and Marguerre. The measured effective width for the specimens is compared with the effective width given by nine different relations for effective width as a function of the edge stress divided by the buckling stress of the sheet. The analysis of the measured stringer deformation is confined to an application of Southwell's method of plotting deformation against deformation over load. It was concluded that the stringer failure in both specimens were due to an instability in which the stringer was simultaneously twisted and bent as a column.

FORMULAS - BUCKLING - KARMAN↗
DOE OSTI2021

X-ray diffraction and in situ pressurization of dentine apatite reveals nanocrystal modulus stiffening upon carbonate removal

Bone-like materials comprise carbonated-hydroxyapatite nanocrystals (c-Ap) embedding a fibrillar collagen matrix. The mineral particles stiffen the nanocomposite by tight attachment to the protein fibrils creating a high strength and toughness material. The nanometer dimensions of c-Ap crystals make it very challenging to measure their mechanical properties. Mineral in bony tissues such as dentine contains 2~6 wt.% carbonate with possibly different elastic properties as compared with crystalline hydroxyapatite. Here we determine strain in biogenic apatite nanocrystals by directly measuring atomic deformation in pig dentine before and after removing carbonate. Transmission electron microscopy revealed the platy 3D morphology while atom probe tomography revealed carbon inside the calcium rich domains. High-energy X-ray diffraction in combination with in situ hydrostatic pressurization quantified reversible c-Ap deformations. Additionally, crystal strains differed between annealed and ashed (decarbonated) samples, following 1 or 10 h heating at 250 °C or 550 °C respectively. Measured bulk moduli (K) and a-/c-lattice deformation ratios (η) were used to generate synthetic K syn and ηsyn identifying the most likely elastic constants C 33 and C 13 for c-Ap. These were then used to calculate the nanoparticle elastic moduli. For ashed samples, we find an average E 11 =107 GPa and E 33 =128 GPa corresponding to ~5% and ~17% stiffening of the a-/c-axes of the nanocrystals as compared with the biogenic nanocrystals in annealed samples. Ashed samples exhibit ~10% lower Poisson's ratios as compared with the 0.25~0.36 range of carbonated apatite. Carbonate in c-Ap may therefore serve for tuning local deformability within bony tissues.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Barrier Heights for Diels–Alder Transition States Leading to Pentacyclic Adducts: A Benchmark Study of Crowded, Strained Transition States of Large Molecules

Theoretical characterization of reactions of complex molecules depends on providing consistent accuracy for the relative energies of intermediates and transition states. Here we employ the DLPNO-CCSD(T) method with core–valence correlation, large basis sets, and extrapolation to the CBS limit to provide benchmark values for Diels–Alder transition states leading to competitive strained pentacyclic adducts. We then used those benchmarks to test a diverse set of wave function and density functional methods for the absolute and relative barrier heights of these transition states. Our results show that only a few of the tested density functionals can predict the absolute barrier heights satisfactorily, although relative barrier heights are more accurate. The most accurate functionals tested are ωB97M-V, M11plus, ωB97X-V, PBE-D3(0), M11, and MN15 with MUDs from best estimates less than 3.0 kcal. Furthermore, these findings can guide selection of density functionals for future studies of crowded, strained transition states of large molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Small Molecule Inhibitor-Modulated Al 2 O 3 Atomic Layer Deposition on Monolayer MoS 2 for Controlled Nucleation

The integration of ultrathin dielectrics on two-dimensional (2D) semiconductors is essential for advancing beyond-Si electronics. However, the intrinsic inertness of van der Waals 2D basal planes remains a primary bottleneck to achieving uniform dielectric nucleation and growth. Here, in this study, we introduce a small molecule inhibitor (SMI)-modulated thermal atomic layer deposition (ALD) strategy, exemplified by aluminum oxide (Al 2 O 3 ) ALD on monolayer molybdenum disulfide (1L MoS 2 ) with acetic acid (HAc) SMI. The ABC-type sequence comprises HAc inhibitor (A), trimethylaluminum (TMA) precursor (B), and deionized H 2 O coreactant (C). In situ quartz crystal microbalance (QCM) studies reveal robust HAc adsorption on Al 2 O 3 and suppression of subsequent oxide growth on HAc-passivated surfaces. When applied to 1L MoS 2 , this inhibitory pathway enables HAc to selectively passivate nascent Al 2 O 3 nuclei formed on the MoS 2 surface, limiting their three-dimensional (3D) island coarsening and redirecting precursor adsorption toward the uncovered basal plane. Consequently, nearly continuous ultrathin (∼1.5 nm) Al 2 O 3 films are achieved on 1L MoS 2 with markedly improved uniformity compared to standard Al 2 O 3 ALD using TMA and H 2 O, as validated by atomic force microscopy (AFM), cross-sectional scanning transmission electron microscopy (STEM), and energy-dispersive X-ray spectroscopy (EDS). Density functional theory (DFT) calculations further provide atomistic insight into HAc-modulated Al 2 O 3 nucleation, corroborating the energetic preference of HAc for Al 2 O 3 over MoS 2 and attenuated TMA adsorption on HAc-passivated surfaces. Spatially resolved Raman spectroscopy also confirms that the HAc-modulated process preserves the structural integrity of 1L MoS 2 , with only minimal strain and doping perturbations observed after dielectric deposition. This SMI-modulated approach offers a broadly applicable framework for controlling ALD nucleation across various inhibitors, ALD chemistries, and 2D materials, opening opportunities for reliable dielectric integration in next-generation nanoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Semi-Dirac and Weyl fermions in transition metal oxides

We illustrate that a class of compounds with I4/mcm crystalline symmetry hosts three-dimensional semi-Dirac fermions. Unlike the known two-dimensional semi-Dirac points, the degeneracy of these three-dimensional semi-Dirac points is not lifted by spin-orbit coupling due to the protection by a nonsymmorphic symmetry—mirror reflection in the a–b plane and a translation along the c axis. This crystalline symmetry is found in tetragonal perovskite oxides, realizable in thin films by epitaxial strain that results in a 0 a 0 c - -type octahedral rotation. Interestingly, with broken time-reversal symmetry, two pairs of Weyl points emerge from the semi-Dirac points within the Brillouin zone, and an additional lattice distortion leads to an enhanced intrinsic anomalous Hall effect. The ability to tune the Berry phase by epitaxial strain can be useful in novel oxide-based electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Controllable topological insulator phases in litharge-phase InBi monolayer

Despite recent advances of layered square-net topological material models that possess ideal semimetallic electronic structures and promising potential in material applications, the identification of experimentally accessible two-dimensional square-net materials with related topological properties has proven challenging. Due to the highly tunable physical and topological properties of III-V semiconductors, we revisit the class of III-V materials and observe that the litharge-phase InBi is a layered square-net material and can be exfoliated into the InBi monolayer. We present a comprehensive first-principles study of the energy landscape of the InBi monolayer. We identify a paraelastic phase and three ferroelastic phases and study their topological properties. Specifically, we show that the paraelastic InBi monolayer is a trivial insulator due to the orbital-ordering-induced band inversion occurring between states with the same parity. Substituting one Bi atom per cell with another V-group element (N, P, As) or applying an electric field that breaks the inversion symmetry and changes the orbital onsite energy, the paraelastic InBi monolayer can be driven into the topological insulator phase. Furthermore, one of the ferroelastic phases of pure InBi, which can be obtained by gently straining the paraelastic phase, also possesses such topological insulating properties. Furthermore, these results provide several experimentally accessible routes to tune the nontrivial topology in the InBi monolayer, including creating heterostructures with piezoelectric or ferroelectric substrates and applying mechanical strain, making the InBi monolayer an ideal platform to study the interplay of reduced dimensionality, square-net chemical bonding networks, and band topology.

2-dimensional systems↗
DOE OSTI2024

2023 Billion-Ton Report: An Assessment of U.S. Renewable Carbon Resources - Microalgae

Microalgae is a unique biomass resource that does not need to compete for land and water with other biomass feedstocks because it can be cultivated on low-quality unencumbered land using noncompetitive water types including saline and wastewater. It is included as a complementary resource alongside other biomass feedstocks reported in this study, albeit at higher biomass production costs reflective of more capital-intensive farming operations than typical for terrestrial biomass. Higher biomass costs can be offset by the potential to produce value-added coproducts unique to compositional constituents of microalgae. Relative to the 2016 Billion-Ton Report, this chapter reflects the latest analysis from the 2022 Algae Harmonization Update, which uses the latest parameterized and high-performing saline algal strain, second-generation carbon capture of point-source waste CO 2 , and high-pressure pipeline transport resolved to specific point-source types, saline water sourcing up to 40,000 mg/L total dissolved solids for source and makeup water salinity, blowdown water treatment and recycle, and brine disposal handling. National-scale algal biomass availability potential was calculated at 152 million tons/yr ash-free dry weight (AFDW) (191 million tons/yr dry weight) at an average biomass

09 BIOMASS FUELS↗
NASA NTRS1990

Optical measurement of unducted fan flutter

A nonintrusive optical method is described for flutter vibrations in unducted fan or propeller rotors and provides detailed spectral results for two flutter modes of a scaled unducted fan. The measurements were obtained in a high-speed wind tunnel. A single-rotor and a dual-rotor counterrotating configuration of the model were tested; however, only the forward rotor of the counterrotating configuration fluttered. Conventional strain gages were used to obtain flutter frequency; optical data provided complete phase results and an indication of the flutter mode shape through the ratio of the leading- to trailing-edge flutter amplitudes near the blade tip. In the transonic regime exhibited some features that are usually associated with nonlinear vibrations. Experimental mode shape and frequencies were compared with calculated values that included centrifugal effects.

Kurkov, Anatole P.↗