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At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Designing Nanoscale Precipitates in Novel Cobalt-based Superalloys to Improve Creep Resistance and Operating Temperature

High-temperature structural alloys for aerospace and energy applications have long been dominated by Ni-base superalloys, whose strength and creep resistance can be attributed to microstructures consisting of a large volume fraction of ordered (L1 2 ) γ'-precipitates embedded in a disordered’(f.c.c.) γ-matrix. These alloys exhibit excellent mechanical behavior and thermal stability, but after decades of incremental improvement are nearing the theoretical limit of their operating temperatures. Conventional Co-base superalloys are solid-solution or carbide strengthened; although they see industrial use, these alloys are restricted to lower-stress applications because the absence of an ordered intermetallic phase places an upper limit on their mechanical performance. In 2006, a γ+γ' microstructure with ordered precipitates analogous to (L1 2 ) Ni 3 Al was first identified in the Co-Al-W ternary system, allowing, for the first time, the development of Co-base alloys with the potential to meet or even exceed the elevated-temperature performance of their Ni-base counterparts. The potential design space for these alloys is complex: the most advanced Ni-base superalloys may contain as many as 8-10 minor alloying additions, each with a specified purpose such as raising the γ' solvus temperature or improving creep strength. Our work has focused on assessing the effects of alloying additions on microstructure and mechanical behavior of γ'-strengthened Co-base alloys in an effort to lay the foundations for understanding this emerging alloy system. Investigation of the size, morphology, and composition of γ' and other relevant phases is investigated utilizing scanning electron microscopy (SEM) and 3-D picosecond ultraviolet local electrode atom probe tomography (APT). Microhardness, compressive yield stress at ambient and elevated temperatures, and compressive high-temperature creep measurements are employed to extract mechanical behavior. First-principle calculations have been employed to predict the stability of Co 3 (Al 0.5 ,W 0.5 ) as well as to estimate important physical parameters, such as the anti-phase boundary (APB) energy, in this system. Additionally, 2D dislocation dynamics modeling has been employed to predict the effect of γ' precipitate size and volume fraction on the critical resolved shear stress of model Ni-base superalloy systems (for which experimental data are readily available in the archival literature) as well as for the case of model Co-base superalloys. Investigations of the ternary Co-Al-W system were carried out to establish baseline values for the composition, size, morphology, and volume fraction of the strengthening γ' precipitates with respect to aging time and temperature. The addition of grain-boundary strengtheners B and Zr were investigated and found to improve creep strength compared to ternary Co-Al-W, which suffers from brittle grain boundaries. Incorporation of Ni to extend the γ+γ' two-phase field coupled with systematic replacement of Ti for Al and W was shown to raise the γ' volume fraction and solvus temperature, while reducing the bulk alloy density by enabling a reduction in W content. Ti additions also promoted dramatic improvements in both room temperature flow stress as well as the magnitude of the anomalous flow behavior leading to substantial strength increases in the range 650 – 800 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Precipitation Mechanism and Reduction of Amount of Primary Carbides During Electroslag Remelting of 8Cr13MoV Stainless Steel

The precipitation and growth of primary carbides in 8Cr13MoV steel during electroslag remelting (ESR) were studied. The effects of melting rate and fill ratio of ESR on the reduction of primary carbides were clarified. Primary carbides M{sub 7}C{sub 3} precipitated from liquid steel at the final stage of solidification, which is attributed to an enrichment of carbon and chromium in liquid steel. The carbon content in the residual liquid steel was the determining factor for the formation of primary carbides. The growth of primary carbides was affected mainly by the chromium-concentration and temperature-field gradients. An appropriate melting rate facilitated the nucleation and growth of dendrites, which caused dendrite closure and prevented the further enrichment of carbon atoms. Primary carbides were refined and their amount was reduced when using a lower ESR melting rate. The fill ratio can affect the uniformity of the temperature field in the liquid metal pool and heat transfer from the slag pool to the liquid metal pool, and an optimal fill ratio resulted in a minimum mushy zone and less primary carbides. The volume fraction of primary carbides was reduced by 23 pct when the melting rate decreased from 150 to 133 kg/h and the fill ratio increased from 0.23 to 0.33.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of Re and Al additions on the microstructure and mechanical properties of Nb-18Ti-12W alloy

Microstructure and mechanical properties at 25–1200 °C of new refractory alloys, Nb-18Ti-12W (NTW), Nb-18Ti-12W-5Re (NTW-R) and Nb-18Ti-12W-5Re-1Al (NTW-RA), all compositions are in atomic percent, are reported. The alloys are developed as an alternative to a denser, more expensive and difficult-to-process refractory alloy WC-3009. After production by arc melting and hot isostatic pressing at 1400 °C, 207 MPa for 3 h, the alloys have a BCC crystal structure with the average grain size of ~150–200 μm and contain low volume fraction of (Ti,N)-rich precipitates near grain boundaries. NTW shows excellent malleability at all studied temperatures. Its yield stress at 25 °C, 1000 °C and 1200 °C is 874 MPa, 353 MPa and 202 MPa, respectively. The NTW-R and NTW-RA alloys are stronger at all the studied temperatures; however, they lack in compression ductility at 25 °C. As a result, extensive deformation twinning and formation of intergranular voids precede the fracture of these two alloys at 25 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

We compiled a test set of chemically and topologically diverse Metal–Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 Å of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionals for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. Moreover, we calculated the partial charges by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Origin of Anomalous Density Behavior of Silica Glass

The anomalous density–temperature relationship of vitreous silica with low hydroxyl content is explained by the formation of medium-range ordering structure in the glass transition process. The ordered medium-range structure has the shape of a “nanoflake” and consists of two layers of SiO 4 tetrahedra, bonded by O atoms located in the middle of the structure. The nanoflakes interact with their surrounding structures through both covalent chemical bonds and van der Waals bonds. In the formation of the van der Waals bonds, the orientation of SiO 4 tetrahedra can change, which results in an increase in distance between the nanoflakes and their surrounding structures. Thus, there is a slight volume enlargement associated with the formation of nanoflakes. Since the nanoflakes’ formation starts at a temperature near 1480 °C, and the population of the nanoflakes grows continuously as temperature decreases until about 950 °C, the bulk volume of silica glass increases in the temperature range from about 1480 °C to 950 °C. Therefore, the density anomaly of silica glass can be explained as a byproduct of forming of medium-range ordering structure in the silica glass transition.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Adiabatic thermal models for planetary bodies

In a number of recent experiments it was found that the logarithmic derivative with respect to volume of the adiabatic temperature increase with pressure P to be an approximately constant quantity n. It was found that n decreases slightly with temperature, to be virtually unaffected by increasing pressure and to take values between 4 and 8 for a wide variety of materials. It is shown that these findings can be substantiated from thermodynamic arguments, finite strain theory, atomic potential theory and experimental data on the thermal expansion coefficient and the bulk modulus B. It will be shown that n is independent of pressure if it is exactly equal to dB/dP + 1. For these materials d log gamma/d log v = -1, where gamma is the thermodynamic Gruneisenparameter. It will increase with P during an isothermal transformation if n dB/dP + 1 and decrease of n dB/dP + 1. For most materials n is close to dB/dP and the changes will be slight if pressures do not become too extreme. During an adiabatic transformation n is virtually constant. Adiabatic thermal models for planetary bodies were calculated and are presented.

Spohn, T.↗
NASA NTRS2003

A New Fitting Procedure for the Blended He I 1083 nm Multiplet

The He I 1083 nm multiplet is a powerful tool for observing the outer solar atmosphere but is difficult to analyze because the lines are weak, highly variable, and spectrally blended, both internally and with other neighboring solar and telluric lines. After separation from nearby spectral features, two components of the He I multiplet are resolved. Fitting these lines with two unconstrained Gaussian profiles always gives a ratio of major to minor component of less than half the value which would be expected for optically thin lines. One possibility for explaining the discrepancy between the weakness of the lines and the ratio of the spectral components is to assume that the line formation regions are concentrated in laterally unresolved, optically thick structures with small filling factor. However, we present here a least-squares fitting technique using cubic splines with fixed breakpoints with the constraint that the blend is the sum of three identically shaped profiles shifted in wavelength according to the atomic structure of the blend and weighted by the corresponding statistics weights, in agreement with optically thin line formation. The basis functions for the fitting procedure have no built-in spectral symmetry or shape. The resulting underlying profiles tend to be asymmetric with excess absorption to the blue, consistent with formation by "hot" and "cool" spatial elements within the observed volume, with the hotter regions having differential motion toward the observer. The results agree well with NASA/XSO Spectromagnetograph observations in quiet sun and coronal holes. Partial funding of this research was provided through the NASA Sun-Earth Connection SR&T program.

Jones, H. P.↗
DOE OSTI2025

127 Xe quantification method development and intercomparison exercise

Monitoring of the atmosphere for fission products ( 131m Xe, 133m Xe, 133 Xe, and 135 Xe) is performed by various laboratories to detect nuclear explosions. Quantification of 127 Xe is not routinely performed by laboratories measuring atmospheric radioxenon because it is not a fission product. 127 Xe was recently detected by a ground-based beta-gamma air monitoring system. When measured using beta-gamma coincidence detector systems, such as those in use on the International Monitoring System (IMS) of the Comprehensive Nuclear-Test-Ban Treaty (CTBT), 127 Xe can interfere with the quantification of fission product radioxenon due to overlap of the 127 Xe beta-gamma coincidence signatures with those of fission product radioxenon. Here, this work demonstrates quantification of 127 Xe at different laboratories with different measurement techniques. Production and purification of 127 Xe was performed by neutron activation of enriched 126 Xe. The purified 127 Xe was then split between laboratories, and detection and quantification methods were developed. At Idaho National Laboratory, a quantification method involving high purity germanium detectors was devised that included self-attenuation correction. At AWE, a beta-gamma coincidence counting method, as used in support of the IMS, was modified to enable the measurement and analysis of the 127 Xe samples. Corrections were made for self-attenuation, which showed a strong xenon volume dependency, for some coincidence signatures. The gas sample activity concentration was used as the comparison metric and it showed excellent agreement between the methods.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2015

Tunable negative thermal expansion related with the gradual evolution of antiferromagnetic ordering in antiperovskite manganese nitrides Ag{sub 1−x}NMn{sub 3+x} (0 ≤ x ≤ 0.6)

The thermal expansion and magnetic properties of antiperovskite manganese nitrides Ag{sub 1−x}NMn{sub 3+x} were reported. The substitution of Mn for Ag effectively broadens the temperature range of negative thermal expansion and drives it to cryogenic temperatures. As x increases, the paramagnetic (PM) to antiferromagnetic (AFM) phase transition temperature decreases. At x ∼ 0.2, the PM-AFM transition overlaps with the AFM to glass-like state transition. Above x = 0.2, two new distinct magnetic transitions were observed: One occurs above room temperature from PM to ferromagnetic (FM), and the other one evolves at a lower temperature (T{sup *}) below which both AFM and FM orderings are involved. Further, electron spin resonance measurement suggests that the broadened volume change near T{sup *} is closely related with the evolution of Γ{sup 5g} AFM ordering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Predicting energies of small clusters from the inhomogeneous unitary Fermi gas

In this work, we investigate the inhomogeneous unitary Fermi gas and use the long-wavelength properties to predict the energies of small clusters of unitary fermions trapped in harmonic potentials. The large pairing gap and scale invariance place severe restrictions on the form of the density functional. We determine the relevant universal constants needed to constrain the functional from calculations of the bulk in oscillating external potentials. Comparing with exact quantum Monte Carlo calculations, we find that the same functional correctly predicts the lack of shell closures for small clusters of fermions trapped in harmonic wells as well as their absolute energies. A rapid convergence to the bulk limit in three dimensions, where the surface-to-volume ratio is quite large, is demonstrated. The resulting functional can be tested experimentally, and is a key ingredient in predicting possible polarized superfluid phases and the properties of the unitary Fermi gas in optical lattices.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1981

The 1981 NASA ASEE Summer Faculty Fellowship Program, volume 2

A collection of papers on miscellaneous subjects in aerospace research is presented. Topics discussed are: (1) Langmuir probe theory and the problem of anisotropic collection; (2) anthropometric program analysis of reach and body movement; (3) analysis of IV characteristics of negatively biased panels in a magnetoplasma; (4) analytic solution to classical two body drag problem; (5) fast variable step size integration algorithm for computer simulations of physiological systems; (6) spectroscopic experimental computer assisted empirical model for the production of energetics of excited oxygen molecules formed by atom recombination shuttle tile surfaces; and (7) capillary priming characteristics of dual passage heat pipe in zero-g.

Robertson, N. G.↗
DOE OSTI2015

Acoustic transfer of protein crystals from agarose pedestals to micromeshes for high-throughput screening

An acoustic high-throughput screening method is described for harvesting protein crystals and combining the protein crystals with chemicals such as a fragment library. Acoustic droplet ejection (ADE) is an emerging technology with broad applications in serial crystallography such as growing, improving and manipulating protein crystals. One application of this technology is to gently transfer crystals onto MiTeGen micromeshes with minimal solvent. Once mounted on a micromesh, each crystal can be combined with different chemicals such as crystal-improving additives or a fragment library. Acoustic crystal mounting is fast (2.33 transfers s{sup −1}) and all transfers occur in a sealed environment that is in vapor equilibrium with the mother liquor. Here, a system is presented to retain crystals near the ejection point and away from the inaccessible dead volume at the bottom of the well by placing the crystals on a concave agarose pedestal (CAP) with the same chemical composition as the crystal mother liquor. The bowl-shaped CAP is impenetrable to crystals. Consequently, gravity will gently move the crystals into the optimal location for acoustic ejection. It is demonstrated that an agarose pedestal of this type is compatible with most commercially available crystallization conditions and that protein crystals are readily transferred from the agarose pedestal onto micromeshes with no loss in diffraction quality. It is also shown that crystals can be grown directly on CAPs, which avoids the need to transfer the crystals from the hanging drop to a CAP. This technology has been used to combine thermolysin and lysozyme crystals with an assortment of anomalously scattering heavy atoms. The results point towards a fast nanolitre method for crystal mounting and high-throughput screening.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

High Density of Strong yet Deformable Intermetallic Nanorods Leads to an Excellent Room Temperature Strength-Ductility Combination in a High Entropy Alloy

This paper introduces a new microstructural template for high entropy alloys (HEAs), where the face centered cubic (FCC) complex concentrated solid solution is reinforced with a high density of strong, yet deformable, nanorods of an ordered multi-component intermetallic L12 compound. Thermodynamic modeling has been employed to design this HEA with a large L12 volume fraction. Thermo-mechanical processing by isothermal annealing of the conventionally processed bulk cold-rolled alloy directly at precipitation temperatures, has been applied to produce a high density of uniformly distributed L12 nanorods within refined FCC grains, resulting from concomitant recrystallization and discontinuous precipitation processes. The nanorod morphology of the discontinuous L12 product has been established from three-dimensional atom probe tomography. The refined grains result in a complete coverage of the microstructure with discontinuously precipitated intermetallic nanorods. This nanorod strengthened HEA exhibits an exceptionally high room temperature yield strength of ~1630 MPa, good tensile ductility of ~15%, and an ultimate tensile strength of ~1720 MPa. Furthermore, a single L12 phase alloy, melted based on the precipitate composition in the two-phase FCC + L12 HEA, exhibits very high compressive deformability and strain hardenability, unusual for ordered intermetallic compounds. These results open a new strategy for design of fine-grained microstructures strengthened via ordered intermetallic phases, exploiting the beneficial effects of discontinuous precipitation, for achieving very high room temperature tensile strengths while maintaining good ductility.

Gwalani, Bharat↗
DOE OSTI2023

Enhancing lithium storage performance of bimetallic oxides anode by synergistic effects

Spinel bimetallic transition metal oxide anode such as ZnMn 2 O 4 , has drawn increasing interest due to attractive bimetal interaction and high theoretical capacity. While it suffers from huge volume expansion and poor ionic/electronic conductivity. Nanosizing and carbon modification can alleviate these issues, while the optimal particle size within host is unclear yet. We here propose an in-situ confinement growth strategy to fabricate pomegranate-structured ZnMn 2 O 4 nanocomposite with calculated optimal particle size in mesoporous carbon host. Theoretical calculations reveal favorable interatomic interactions between the metal atoms. Further, by the synergistic effects of structural merits and bimetal interaction, the optimal ZnMn 2 O 4 composite achieves greatly improved cycling stability (811 mAh g -1 at 0.2 A g -1 after 100 cycles), which can maintain its structural integrity upon cycling. X-ray absorption spectroscopy analysis further confirms delithiated Mn species (Mn 2 O 3 but little MnO). Briefly, this strategy brings new opportunity to ZnMn 2 O 4 anode, which could be adopted to other conversion/alloying-type electrodes.

25 ENERGY STORAGE↗
DOE OSTI2015

Experimental and ab initio studies on sub-lattice ordering and magnetism in Co{sub 2}Fe(Ge{sub 1−x}Si{sub x}) alloys

Crystallographic and magnetic properties of bulk Co{sub 2}Fe(Ge{sub 1−x}Si{sub x}) alloys with 0 ≤ x ≤ 1, synthesized by arc melting method, have been studied. Co{sub 2}FeSi alloy has been found to crystallize with L2{sub 1} structure, but the super-lattice peaks are absent in the X-ray diffraction patterns of alloys containing high Ge concentration. Unit cell volume of this series of alloys decreased from 185.2 to 178.5 Å{sup 3} as Si content was increased from 0 to 1.00. All alloy compositions exhibit ferromagnetic behavior with a high Curie temperature (T{sub C}). T{sub C} showed a systematic variation with x. A comparison between the values of saturation magnetization (M{sub s}) and effective moment per magnetic atom p{sub c} estimated from the temperature dependent susceptibility data above T{sub C}, shows that the alloys have half-metallic character. The alloy with x = 0 follows Slater-Pauling (S-P) rule with M{sub s} of 5.99μ{sub B}. However, M{sub s} for the alloy with x = 1.00 was found to be 5.42μ{sub B}, which is lower than the value of 6.0μ{sub B} predicted by S-P rule. Since atomic disorder is known to affect the M{sub s} and electronic structure of these alloys, ab initio calculations were carried out to explain the deviation in observed M{sub s} from S-P rule prediction and the half-metallic character of the alloys. Ab initio calculations reveal that alloys with L2{sub 1} structure have M{sub s} value as predicted by S-P rule. However, introduction of 12.5% DO{sub 3} disorder, which occurs due to swapping of Co and Fe atoms in the unit cell, decreases M{sub s} of alloys with x > 0 from the S-P prediction to values obtained experimentally. The results analyzed from the view point of electronic structure of the alloys in different ordered states bring out the influence of disorder on the observed magnetic properties of these technologically important alloys.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Alloying effects on structural and thermal behavior of Ti{sub 1-x}Zr{sub x}C: A first principles study

The formation energy, equilibrium lattice parameter, bulk modulus, Debye temperature and heat capacity at constant volume have been calculated for TiC, ZrC, and their intermediate alloys (Ti{sub 1-x}Zr{sub x}C, x = 0,0.25.0.5,0.75,1) using first principles approach. The calculated values of lattice parameter and bulk modulus agree well with the available experimental and earlier theoretical reports. The variation of lattice parameter and bulk modulus with the change in concentration of Zr atom in Ti{sub 1-x}Zr{sub x}C has also been reported. The heat capacities of TiC, ZrC, and their intermediate alloys have been calculated by considering both vibrational and electronic contributions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Epitaxial Growth of Cadmium Selenide Films on Silicon with a Silicon Carbide Buffer Layer

An epitaxial cubic 350-nm-thick cadmium selenide has been grown on silicon for the first time by the method of evaporation and condensation in a quasi-closed volume. It is revealed that, in this method, the optimum substrate temperature is 590°C, the evaporator temperature is 660°C, and the growth time is 2 s. To avoid silicon etching by selenium with formation of amorphous SiSe{sub 2}, a high-quality ~100-nm-thick buffer silicon carbide layer has been synthesized on the silicon surface by substituting atoms. The powder diffraction pattern and the Raman spectrum unambiguously correspond to cubic cadmium selenide crystal. The ellipsometric, Raman, and electron diffraction analyses demonstrate high structural perfection of the cadmium selenide layer and the absence of a polycrystalline phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Magnetic Properties of Hydrides of RNi{sub 1 –} {sub x}Si{sub x} Compounds (R = Dy, Gd, x = 0.05, 0.02)

The magnetic properties of intermetallic compounds GdNi{sub 0.98}Si{sub 0.02} and DyNi{sub 0.95}Si{sub 0.05} and hydrides based on them have been studied. It is found that a partial substitution of Si atoms for Ni atoms does not cause significant changes in the magnetic characteristics such as the Curie temperature. At the same time, incorporation of hydrogen into the crystal lattice of the GdNi{sub 0.98}Si{sub 0.02} and DyNi{sub 0.95}Si{sub 0.05} compounds leads to significant decrease in the Curie temperature, attenuation of exchange interactions due to significant increase in the unit cell volume (more than 20%), and an increase in the distances between magnetoactive ions. The magnetism of the initial and also hydrogenated compositions are mainly determined by the contribution from the subsystem of the rare-earth ions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗