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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 OSTI2015

Cluster expansion modeling and Monte Carlo simulation of alnico 5–7 permanent magnets

The concerns about the supply and resource of rare earth (RE) metals have generated a lot of interests in searching for high performance RE-free permanent magnets. Alnico alloys are traditional non-RE permanent magnets and have received much attention recently due their good performance at high temperature. In this paper, we develop an accurate and efficient cluster expansion energy model for alnico 5–7. Monte Carlo simulations using the cluster expansion method are performed to investigate the structure of alnico 5–7 at atomistic and nano scales. The alnico 5–7 master alloy is found to decompose into FeCo-rich and NiAl-rich phases at low temperature. The boundary between these two phases is quite sharp (∼2 nm) for a wide range of temperature. The compositions of the main constituents in these two phases become higher when the temperature gets lower. Both FeCo-rich and NiAl-rich phases are in B2 ordering with Fe and Al on α-site and Ni and Co on β-site. The degree of order of the NiAl-rich phase is much higher than that of the FeCo-rich phase. A small magnetic moment is also observed in NiAl-rich phase but the moment reduces as the temperature is lowered, implying that the magnetic properties of alnico 5–7 could be improved by lowering annealing temperature to diminish the magnetism in NiAl-rich phase. The results from our Monte Carlo simulations are consistent with available experimental results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of disorder on electronic and magnetic properties of Co{sub 2}VGa Heusler alloy

This paper presents the effect of disorder on electronic, magnetic and half-metallic properties of Co{sub 2}VGa Heusler alloy using density functional theory. Binary mixing is the most common form of atomic disorder in these compounds. We have considered three types of disorders: DO{sub 3}, A2 and B2 disorder which corresponds to X-Y, X-Z and Y-Z mixing respectively. After structural optimization, we found that A2 disorder has high formation energy and is most unlikely to occur. The half-metallic nature of the alloy is destroyed in presence of DO{sub 3} and A2 disorder. The destruction of half-metallicity is due to reconstruction of energy states. Also the loss of half-metallicity is accompanied by reversal of spin-polarization at the Fermi level. B2 disorder retains the half-metallic nature of the alloy but spin-polarization value is reduced as compared to the ordered alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Interactions of methylamine and ammonia with atmospheric nucleation precursor H{sub 2}SO{sub 4} and common organic acids: Thermodynamics and atmospheric implications

Interactions of the two common atmospheric bases, ammonia (NH{sub 3}) and methylamine MA (CH{sub 3}NH{sub 2}), which are considered to be important stabilizers of binary clusters in the Earth’s atmosphere, with H{sub 2}SO{sub 4}, the key atmospheric precursor, and 14 common atmospheric organic acids (COA) (formic (CH{sub 2}O{sub 2}), acetic (C{sub 2}H{sub 4}O{sub 2}), oxalic (C{sub 2}H{sub 2}O{sub 4}), malonic (C{sub 3}H{sub 4}O{sub 4}), succinic (C{sub 4}H{sub 6}O{sub 4}), glutaric acid (C{sub 5}H{sub 8}O{sub 4}), adipic (C{sub 6}H{sub 10}O{sub 4}), benzoic (C{sub 6}H{sub 5}COOH), phenylacetic (C{sub 6}H{sub 5}CH{sub 2}COOH), pyruvic (C{sub 3}H{sub 4}O{sub 3}), maleic acid (C{sub 4}H{sub 4}O{sub 4}), malic (C{sub 4}H{sub 6}O{sub 5}), tartaric (C{sub 4}H{sub 6}O{sub 6}) and pinonic acid (C{sub 10}H{sub 16}O{sub 3})) have been studied using the composite high-accuracy G3MP2 method. The thermodynamic stability of mixed (COA) (H{sub 2}SO{sub 4}), (COA)(B1) and (COA)(B2) dimers and (COA) (H{sub 2}SO{sub 4}) (B1) and (COA) (H{sub 2}SO{sub 4}) (B1) trimers, where B1 and B2 represent methylamine (CH{sub 3}NH{sub 2}) and ammonia (NH{sub 3}), respectively, have been investigated and their impacts on the thermodynamic stability of clusters containing H{sub 2}SO{sub 4} have been analyzed. It has been shown that in many cases the interactions of H{sub 2}SO{sub 4} with COA, ammonia and methylamine lead to the formation of heteromolecular dimers and trimers, which are certainly more stable than (H{sub 2}SO{sub 4}){sub 2} and (H{sub 2}SO{sub 4}){sub 3}. It has also been found that free energies of (COA) (H{sub 2}SO{sub 4})+ CH{sub 3}NH{sub 2}⇔(COA) (H{sub 2}SO{sub 4})(CH{sub 3}NH{sub 2}) reactions exceed 10-15 kcal mol{sup −1}. This is a clear indication that mixed trimers composed of COA, H{sub 2}SO{sub 4} and methylamine are very stable and can thus serve as possible nucleation sites. The present study leads us to conclude that the interactions of COA coexisting with H{sub 2}SO{sub 4} and common atmospheric bases in the Earth’s atmosphere may be an important factor affecting the stability of nucleating sulfuric acid clusters and that the impacts of COA on atmospheric nucleation should be studied in further details.

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

Structural and electronic properties of the spin-filter material CrVTiAl with disorder

The effects of chemical disorder on the electronic properties of the spin-filter material CrVTiAl are investigated experimentally and theoretically. Synchrotron X-ray diffraction experiments on bulk CrVTiAl and the associated Rietveld analysis indicate that the crystal structure consists primarily of a mixture of a partially ordered B2 phase, a fully disordered A2 phase, and a small component of an ordered L2 1 or Y phase. High temperature resistivity measurements confirm the existence of a bandgap. First-principles, all-electron, self-consistent electronic structure computations show that the chemically disordered A2 and B2 phases are metallic, while the spin-filter properties of the ideal Y-type phase are preserved in the presence of L2 1 disorder (Cr and V mixing). The Hall coefficient is found to decrease with increasing temperature, similar to the measured increase in the conductivity, indicating the presence of thermally activated semiconductor-like carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Two-phase equation of state for lithium fluoride

Here, we present an equation of state for the solid and liquid phases of lithium fluoride that covers a wide range of conditions from ambient pressure and temperature to the high pressures and temperatures exhibited in shock- and ramp-compression studies. The particular solid phase we have focused on in this work is the B1 phase. We have followed an approach where the pressure and heat-capacity functions of both phases are fit to experimental data and our own quantum molecular dynamics simulations and are then integrated in a thermodynamically consistent way to obtain the corresponding free-energy functions. This approach yields a two-phase equation of state that provides better overall agreement with experimental data than other equations of state for lithium fluoride, such as SESAME 7271v3, LEOS 2240, and the model presented by Smirnov. The last of these is a three-phase equation of state that predicts a B1–B2 transition along the shock Hugoniot at a pressure of about 140 GPa. This solid–solid transition has been a topic of speculation and debate in the literature for over 50 years, culminating in the work of Smirnov, who has developed the only potentially viable equation of state that allows for this transition. We explain why the proposed B1–B2 transition at 140 GPa is not consistent with recent velocimetry data.

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

Phase transitions beyond post-perovskite in NaMgF 3 to 160 GPa

Neighborite, NaMgF 3 , is used as a model system for understanding phase transitions in ABX 3 systems (e.g., MgSiO 3 ) at high pressures. In this study we report diamond anvil cell experiments that identify the following phases in NaMgF 3 with compression to 162 GPa: NaMgF 3 (perovskite) → NaMgF 3 (post-perovskite) → NaMgF 3 (Sb 2 S 3 -type) → NaF (B2-type) + NaMg 2 F 5 (P2 1 /c) → NaF (B2) + MgF 2 (cotunnite-type). Our results demonstrate the existence of an Sb 2 S 3 -type post-post-perovskite ABX 3 phase. We also experimentally demonstrate the formation of the P2 1 /c AB 2 X 5 phase which has been proposed theoretically to be a common high-pressure phase in ABX 3 systems. Our study provides an experimental observation of the full sequence of phase transitions from perovskite to post-perovskite to post-post-perovskite followed by 2-stage breakdown to binary compounds. Notably, a similar sequence of transitions is predicted to occur in MgSiO 3 at ultrahigh pressures, where it has implications for the mineralogy and dynamics in the deep interior of large, rocky extrasolar planets.

58 GEOSCIENCES↗
DOE OSTI2019

Structural and functional analyses reveal promiscuous and species specific use of ephrin receptors by Cedar virus

Cedar virus (CedV) is a bat-borne henipavirus related to Nipah virus (NiV) and Hendra virus (HeV), zoonotic agents of fatal human disease. CedV receptor-binding protein (G) shares only ~30% sequence identity with those of NiV and HeV, although they can all use ephrin-B2 as an entry receptor. We demonstrate that CedV also enters cells through additional B- and A-class ephrins (ephrin-B1, ephrin-A2, and ephrin-A5) and report the crystal structure of the CedV G ectodomain alone and in complex with ephrin-B1 or ephrin-B2. The CedV G receptor-binding site is structurally distinct from other henipaviruses, underlying its capability to accommodate additional ephrin receptors. We also show that CedV can enter cells through mouse ephrin-A1 but not human ephrin-A1, which differ by 1 residue in the key contact region. This is evidence of species specific ephrin receptor usage by a henipavirus, and implicates additional ephrin receptors in potential zoonotic transmission.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Engineering transformation pathways in an Al 0.3 CoFeNi complex concentrated alloy leads to excellent strength–ductility combination

Guided by thermodynamic modeling, engineering phase transformation pathways via thermo-mechanical processing, in a complex concentrated alloy/high entropy alloy (HEA) of composition Al 0.3 CoFeNi, lead to a novel multi-scale microstructure consisting of fine-scale FCC + L1 2 grains mixed with B2 + BCC grains. The two-step pathway comprises initial decomposition of the parent single-phase FCC to form a fine-grained FCC + B2 microstructure, which further decomposes in the second step into the complex four-phase mixture, exhibiting an excellent combination of tensile yield stress of ~1490 MPa, ultimate tensile strength of ~1663 MPa, with a good ductility of ~12% at room temperature. This paper reports a novel multi-phase microstructure in a HEA/CCA similar to the microstructure observed in dual-phase stainless steel. This report exemplifies the novelty of HEA/CCA compositional space.

36 MATERIALS SCIENCE↗
DOE OSTI2012

A SEARCH FOR HYDROXYLAMINE (NH{sub 2}OH) TOWARD SELECT ASTRONOMICAL SOURCES

Observations of 14 rotational transitions of hydroxylamine (NH{sub 2}OH) using the NRAO 12 m telescope on Kitt Peak are reported toward IRC+10216, Orion KL, Orion S, Sgr B2(N), Sgr B2(OH), W3IRS5, and W51M. Although recent models suggest the presence of NH{sub 2}OH in high abundance, these observations resulted in non-detection. Upper limits are calculated to be as much as six orders of magnitude lower than those predicted by models. Possible explanations for the lower-than-expected abundance are explored.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

DETECTION OF WIDESPREAD HOT AMMONIA IN THE GALACTIC CENTER

We present the detection of metastable inversion lines of ammonia (NH{sub 3}) from energy levels high above the ground state. We detect these lines in both emission and absorption toward 15 of 17 positions in the central 300 pc of the Galaxy. In total, we observe seven metastable transitions of NH{sub 3}: (8, 8), (9, 9), (10, 10), (11, 11), (12, 12), (13, 13) and (15, 15), with energies (in Kelvins) ranging from 680 to 2200 K. We also mapped emission from NH{sub 3} (8, 8) and (9, 9) in two clouds in the Sgr A complex (M-0.02-0.07 and M-0.13-0.08), and we find that the line emission is concentrated toward the dense centers of these molecular clouds. The rotational temperatures derived from the metastable lines toward M-0.02-0.07 and M-0.13-0.08 and an additional cloud (M0.25+0.01) range from 350 to 450 K. Similarly highly-excited lines of NH{sub 3} have previously been observed toward Sgr B2, where gas with kinetic temperatures of {approx}600 K had been inferred. Our observations show that the existence of a hot molecular gas component is not unique to Sgr B2, but rather appears common to many Galactic center molecular clouds. In M-0.02-0.07, we find that the hot NH{sub 3} contributes {approx}10% of the cloud's total NH{sub 3} column density, and further, that the hot NH{sub 3} in this cloud arises in gas which is extended or uniformly distributed on {approx}>10 arcsec scales. We discuss the implications of these constraints upon the nature of this hot gas component. In addition to the detection of hot metastable NH{sub 3} line emission, we also detect for the first time emission from nonmetastable inversion transitions of NH{sub 3} in both M-0.02-0.07 and M-0.13-0.08.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A rare encounter with very massive stars in NGC 3125-A1

Super star cluster A1 in the nearby starburst galaxy NGC 3125 is characterized by broad He II λ1640 emission (FWHM ∼ 1200 km s{sup –1}) of unprecedented strength (equivalent width, EW = 7.1 ± 0.4 Å). Previous attempts to characterize the massive star content in NGC 3125-A1 were hampered by the low resolution of the UV spectrum and the lack of co-spatial panchromatic data. We obtained far-UV to near-IR spectroscopy of the two principal emitting regions in the galaxy with the Space Telescope Imaging Spectrograph and the Cosmic Origins Spectrograph on board the Hubble Space Telescope. We use these data to study three clusters in the galaxy, A1, B1, and B2. We derive cluster ages of 3-4 Myr, intrinsic reddenings of E(B – V) = 0.13, 0.15, and 0.13, and cluster masses of 1.7 × 10{sup 5}, 1.4 × 10{sup 5}, and 1.1 × 10{sup 5} M {sub ☉}, respectively. A1 and B2 show O V λ1371 absorption from massive stars, which is rarely seen in star-forming galaxies, and have Wolf-Rayet (WR) to O star ratios of N(WN5-6)/N(O) = 0.23 and 0.10, respectively. The high N(WN5-6)/N(O) ratio of A1 cannot be reproduced by models that use a normal initial mass function (IMF) and generic WR star line luminosities. We rule out that the extraordinary He II λ1640 emission and O V λ1371 absorption of A1 are due to an extremely flat upper IMF exponent, and suggest that they originate in the winds of very massive (>120 M {sub ☉}) stars. In order to reproduce the properties of peculiar clusters such as A1, the present grid of stellar evolution tracks implemented in Starburst99 needs to be extended to masses >120 M {sub ☉}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Observational results of a multi-telescope campaign in search of interstellar urea [(NH{sub 2}){sub 2}CO]

In this paper, we present the results of an observational search for gas phase urea [(NH{sub 2}){sub 2}CO] observed toward the Sgr B2(N-LMH) region. We show data covering urea transitions from ∼100 GHz to 250 GHz from five different observational facilities: the Berkeley-Illinois-Maryland-Association (BIMA) Array, the Combined Array for Research in Millimeter-wave Astronomy (CARMA), the NRAO 12 m telescope, the IRAM 30 m telescope, and the Swedish-ESO Submillimeter Telescope (SEST). The results show that the features ascribed to urea can be reproduced across the entire observed bandwidth and all facilities by best-fit column density, temperature, and source size parameters which vary by less than a factor of two between observations merely by adjusting for telescope-specific parameters. Interferometric observations show that the emission arising from these transitions is cospatial and compact, consistent with the derived source sizes and emission from a single species. Despite this evidence, the spectral complexity of both (NH{sub 2}){sub 2}CO and of Sgr B2(N) makes the definitive identification of this molecule challenging. We present observational spectra, laboratory data, and models, and discuss our results in the context of a possible molecular detection of urea.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Millimeter/submillimeter spectroscopy of PH{sub 2}CN ( X-tilde {sup 1}A') and CH{sub 3}PH{sub 2} ( X-tilde {sup 1}A'): probing the complexity of interstellar phosphorus chemistry

Millimeter/submillimeter spectra of PH{sub 2}CN ( X-tilde {sup 1}A') and CH{sub 3}PH{sub 2} ( X-tilde {sup 1}A') have been recorded for the first time using direct absorption techniques. This work extends previous measurements of both molecules beyond the 10-50 GHz range. Both species were created in the presence of an AC discharge by the reaction of phosphorus vapor and either cyanogen and hydrogen (PH{sub 2}CN) or methane (CH{sub 3}PH{sub 2}). Twelve rotational transitions of PH{sub 2}CN were recorded over the region 305-422 GHz for asymmetry components K{sub a} = 0 through 8. For CH{sub 3}PH{sub 2}, eight rotational transitions were measured from 210-470 GHz with K{sub a} = 0 through 16; these spectra exhibited greater complexity due to the presence of internal rotation, which splits the K{sub a} = 1, 2, and 3 asymmetry components into A and E states. Combined analyses of the millimeter/submillimeter and previous microwave data were performed for both molecules. For PH{sub 2}CN, the spectra were fit with a Watson S-reduced asymmetric top Hamiltonian, resulting in more accurate rotational and centrifugal distortion constants. In the case of CH{sub 3}PH{sub 2}, an asymmetric top internal-rotation Hamiltonian was employed in the analysis, significantly improving the rotational and torsional parameters over previous microwave estimates. Searches for both molecules were subsequently conducted toward Sgr B2(N), using the 12 m telescope of the Arizona Radio Observatory (ARO). Neither species was identified, with abundance upper limits, relative to H{sub 2}, of f (PH{sub 2}CN/H{sub 2}) < 7.0 × 10{sup –12} and f (CH{sub 3}PH{sub 2}/H{sub 2}) < 8.4 × 10{sup –12}. The nitrogen analogs NH{sub 2}CN and CH{sub 3}NH{sub 2} are therefore more abundant in Sgr B2(N) by factors of >2 and >200, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

CSO and CARMA observations of L1157. I. A deep search for hydroxylamine (NH{sub 2}OH)

A deep search for the potential glycine precursor hydroxylamine (NH{sub 2}OH) using the Caltech Submillimeter Observatory (CSO) at λ = 1.3 mm and the Combined Array for Research in Millimeter-wave Astronomy at λ = 3 mm is presented toward the molecular outflow L1157, targeting the B1 and B2 shocked regions. We report non-detections of NH{sub 2}OH in both sources. We perform a non-LTE analysis of CH{sub 3}OH observed in our CSO spectra to derive the kinetic temperatures and densities in the shocked regions. Using these parameters, we derive upper limit column densities of NH{sub 2}OH of ≤1.4 × 10{sup 13} cm{sup −2} and ≤1.5 × 10{sup 13} cm{sup −2} toward the B1 and B2 shocks, respectively, and upper limit relative abundances of N{sub NH{sub 2OH}}/N{sub H{sub 2}}⩽1.4×10{sup −8} and ≤1.5 × 10{sup −8}, respectively.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

SUBSTELLAR-MASS CONDENSATIONS IN PRESTELLAR CORES

We present combined Submillimeter Array and single-dish images of the (sub)millimeter dust continuum emission toward two prestellar cores, SM1 and B2-N5, in the nearest star-cluster-forming region, {rho} Ophiuchus. Our combined images indicate that SM1 and B2-N5 consist of three and four condensations, respectively, with masses of 10{sup -2}-10{sup -1} M{sub Sun} and sizes of a few hundred AU. The individual condensations have mean densities of 10{sup 8}-10{sup 9} cm{sup -3} and the masses are comparable to or larger than the critical Bonner-Ebert mass, indicating that self-gravity plays an important role in the dynamical evolution of the condensations. The coalescence timescale of these condensations is estimated to be about 10{sup 4} yr, which is comparable to the local gravitational collapse timescale, suggesting that merging of the condensations, instead of accretion, plays an essential role in the star formation process. These results challenge the standard theory of star formation, where a single, rather featureless, prestellar core collapses to form at most a couple of condensations, each of which potentially evolves into a protostar that is surrounded by a rotating disk where planets are created.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

INTERSTELLAR CARBODIIMIDE (HNCNH): A NEW ASTRONOMICAL DETECTION FROM THE GBT PRIMOS SURVEY VIA MASER EMISSION FEATURES

In this work, we identify carbodiimide (HNCNH), which is an isomer of the well-known interstellar species cyanamide (NH{sub 2}CN), in weak maser emission, using data from the Green Bank Telescope PRIMOS survey toward Sgr B2(N). All spectral lines observed are in emission and have energy levels in excess of 170 K, indicating that the molecule likely resides in relatively hot gas that characterizes the denser regions of this star-forming region. The anticipated abundance of this molecule from ice mantle experiments is {approx}10% of the abundance of NH{sub 2}CN, which in Sgr B2(N) corresponds to {approx}2 Multiplication-Sign 10{sup 13} cm{sup -2}. Such an abundance results in transition intensities well below the detection limit of any current astronomical facility and, as such, HNCNH could only be detected by those transitions which are amplified by masing.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE DETECTION OF INTERSTELLAR ETHANIMINE (CH{sub 3}CHNH) FROM OBSERVATIONS TAKEN DURING THE GBT PRIMOS SURVEY

We have performed reaction product screening measurements using broadband rotational spectroscopy to identify rotational transition matches between laboratory spectra and the Green Bank Telescope PRIMOS radio astronomy survey spectra in Sagittarius B2 North (Sgr B2(N)). The broadband rotational spectrum of molecules created in an electrical discharge of CH{sub 3}CN and H{sub 2}S contained several frequency matches to unidentified features in the PRIMOS survey that did not have molecular assignments based on standard radio astronomy spectral catalogs. Several of these transitions are assigned to the E- and Z-isomers of ethanimine. Global fits of the rotational spectra of these isomers in the range of 8-130 GHz have been performed for both isomers using previously published mm-wave spectroscopy measurements and the microwave measurements of the current study. Possible interstellar chemistry formation routes for E-ethanimine and Z-ethanimine are discussed. The detection of ethanimine is significant because of its possible role in the formation of alanine-one of the twenty amino acids in the genetic code.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

LABORATORY MEASUREMENTS AND TENTATIVE ASTRONOMICAL IDENTIFICATION OF H{sub 2}NCO{sup +}

The rotational spectrum of H{sub 2}NCO{sup +}, the ground-state isomer of protonated HNCO, has been measured in a molecular beam in the centimeter band with a Fourier transform microwave spectrometer and in a low-pressure laboratory discharge in absorption in the millimeter band. Spectroscopic constants, including the nitrogen-14 hyperfine coupling constant, derived from 30 a-type transitions between 20 and 367 GHz with J ≤ 18 and K{sub a} ≤ 3 allow the principal rotational transitions to be calculated to 1 km s{sup –1} or better in equivalent radial velocity well into the far IR. Two low-lying rotational transitions of H{sub 2}NCO{sup +} in the centimeter band (0{sub 0,} {sub 0}-1{sub 0,} {sub 1} and 1{sub 1,} {sub 0}-2{sub 1,} {sub 1}) were tentatively identified in absorption in the PRIMOS spectral line survey of Sgr B2(N) with the Green Bank Telescope. The lines of H{sub 2}NCO{sup +} arise in a region of the Sgr B2(N) halo whose density is low (n < 1 × 10{sup 4} cm{sup –3}). The derived column density of (6-14) × 10{sup 11} cm{sup –2} implies that the fractional abundance is ∼10{sup –12}. Owing to the ubiquity of HNCO in galactic molecular clouds, H{sub 2}NCO{sup +} is a good candidate for detection in sources spanning a wide range of physical conditions.

79 ASTRONOMY AND ASTROPHYSICS↗