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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

A structural change in Ca3Co4O9 associated with enhanced thermoelectric properties

Temperature dependent electrical resistivity, crystal structure and heat capacity measurements reveal a resistivity drop and electrical transport behavior change corresponding to a structural change near 400 K in Ca3Co4O9. The lattice parameter c varies smoothly with increasing temperature while anomalies in a, b1 and b2 lattice parameters occur near 400 K. The Ca site in the Ca2CoO3 block becomes distorted and a change in electrical transport behavior is found above 400 K. Resistivity and heat capacity measurements as a function of temperature under magnetic field combined with Co L-edge x-ray absorption spectra reveal a low spin-change contribution to this transition. Reduced resistivity associated with the structural change enhances the thermoelectric properties at moderately high temperatures and points to the electrical transport behavior change as a mechanism for improved ZT in this temperature thermoelectric oxide.

oxide↗
DOE OSTI2024

Electronic, magnetic and structural properties of CoFeVAl and CoFeV 0.5 Mn 0.5 Al

Abstract In this study, we present results of a comprehensive computational and experimental study of CoFeVAl and CoFeV 0.5 Mn 0.5 Al Heusler alloys. It is shown that while CoFeVAl exhibits a fairly large degree of spin polarization, this material is not half-metallic due to the presence of the vanadium spin-down states at the Fermi level. However, replacing 50% of vanadium with manganese results in a nearly half-metallic transition, largely due to the shift of the Fermi level towards occupied states. Moreover, the half-metallicity of CoFeV 0.5 Mn 0.5 Al is rather robust in a wide range of considered mechanical strain and under experimentally observed B2-type atomic disorder, thus making this alloy potentially suitable for practical spintronic applications. Both considered alloys exhibit ferromagnetic alignment at larger lattice constants, aside from a relatively small magnetic moment of vanadium which is anti-aligned with the magnetic moments of Co, Fe and Mn. We have synthesized both CoFeVAl and CoFeV 0.5 Mn 0.5 Al alloys in cubic structure with some structural disorder using arc melting and annealing. The structural and magnetic properties of the synthesized CoFeV 0.5 Mn 0.5 Al alloy are in good agreement with the theoretical calculations but vary slightly from the parent compound.

Physics↗
DOE OSTI2022

Experimental and theoretical investigation of FeCrVAl and related compounds

Abstract We have carried out a combined theoretical and experimental investigation of FeCrVAl, and the effect of Mn and Co doping on its structural, magnetic, and electronic band properties. Our first principles calculations indicate that FeCrVAl, FeCr 0.5 Mn 0.5 VAl, and FeCr 0.5 Co 0.5 VAl exhibit nearly perfect spin polarization, which may be further enhanced by mechanical strain. At the same time, FeCrV 0.5 Mn 0.5 Al and FeCrV 0.5 Co 0.5 Al exhibit a relatively small value of spin polarization, making them less attractive for practical applications. Using arc melting and high vacuum annealing, we synthesized three compounds FeCrVAl, FeCr 0.5 Mn 0.5 VAl, and FeCr 0.5 Co 0.5 VAl, which are predicted to exhibit high spin polarization. The room temperature x-ray diffraction patterns of all samples are fitted with full B2 type disorder with a small amount of FeO 2 secondary phase. All samples show very small saturation magnetizations at room temperature. The thermomagnetic curves M(T) of FeCrVAl and FeCr 0.5 Co 0.5 VAl are similar to that of a paramagnetic material, whereas that of FeCr 0.5 Mn 0.5 VAl indicates ferrimagnetic behavior with the Curie temperature of 135 K. Our findings may be of interest for researchers working on Heusler compounds for spin-based electronic applications.

Physics↗
DOE OSTI2012

THE ROLE OF {theta} OPH IN THE FORMATION AND EVOLUTION OF THE PIPE NEBULA-IS STAR FORMATION EVER ISOLATED?

We propose that the Pipe Nebula is an H II-region shell swept up by the B2 IV {beta} Cephei star {theta} Ophiuchi. After reviewing the morphological evidence from recent observations, we perform a series of analytical calculations. We use realistic H II-region parameters derived with the radiative transfer code Cloudy from observed stellar parameters. We are able to show that the current size, mass, and pressure of the region can be explained in this scenario. We investigate the configuration today and come to the conclusion that the Pipe Nebula can be best described by a three-phase medium in pressure equilibrium. The pressure support is provided by the ionized gas and mediated by an atomic component to confine the cores at the observed current pressure. In the future, star formation in these cores is likely to be either triggered by feedback of the most massive, gravitationally bound cores as soon as they collapse or by the supernova explosion of {theta} Ophiuchi itself.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

THE CHESS SURVEY OF THE L1157-B1 SHOCK REGION: CO SPECTRAL SIGNATURES OF JET-DRIVEN BOW SHOCKS

The unprecedented sensitivity of Herschel coupled with the high resolution of the HIFI spectrometer permits studies of the intensity-velocity relationship I(v) in molecular outflows, over a higher excitation range than possible up to now. Over the course of the CHESS Key Program, we have observed toward the bright bow shock region L1157-B1, the CO rotational transitions between J = 5-4 and J = 16-15 with HIFI, and the J = 1-0, 2-1, and 3-2 with the IRAM 30 m and the Caltech Submillimeter Observatory telescopes. We find that all the line profiles I{sub CO}(v) are well fit by a linear combination of three exponential laws {proportional_to}exp (- |v/v{sub 0}|) with v{sub 0} = 12.5, 4.4, and 2.5 km s{sup -1}. The first component dominates the CO emission at J {>=} 13, as well as the high-excitation lines of SiO and H{sub 2}O. The second component dominates for 3 {<=} J{sub up} {<=} 10 and the third one for J{sub up} {<=} 2. We show that these exponentials are the signature of quasi-isothermal shocked gas components: the impact of the jet against the L1157-B1 bow shock (T{sub k} {approx_equal} 210 K), the walls of the outflow cavity associated with B1 (T{sub k} {approx_equal} 64 K), and the older cavity L1157-B2 (T{sub k} {approx_equal} 23 K), respectively. Analysis of the CO line flux in the large-velocity gradient approximation further shows that the emission arises from dense gas (n(H{sub 2}) {>=} 10{sup 5}-10{sup 6} cm{sup -3}) close to LTE up to J = 20. We find that the CO J = 2-1 intensity-velocity relation observed in various other molecular outflows is satisfactorily fit by similar exponential laws, which may hold an important clue to their entrainment process.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

LABORATORY ROTATIONAL SPECTRUM OF l-C{sub 3}H{sup +} AND CONFIRMATION OF ITS ASTRONOMICAL DETECTION

The rotational spectrum of l-C{sub 3}H{sup +} has been measured in the millimeter-wave band in a 4 K cryogenic ion trap apparatus employing a novel mass-selective action spectroscopy method based on light induced reactions (LIR). Line positions of four rotational transitions (J = 1-2 up to J = 4-5) were observed with a relative precision of 3 × 10{sup –7}. The experimental transition frequencies and derived spectroscopic constants agree with those from recent astronomical observations, and unambiguously confirm the detection of this astrochemically relevant carbocation in the Horsehead photodissociation region and toward Sgr B2(N)

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

A kinematic excess in the annular gap and gas-depleted cavity in the disc around HD 169142

ABSTRACT We present ALMA band 6 images of the 12CO, 13CO, and C18O J = 2-1 line emissions for the circumstellar disc around HD 169142, at ∼8 au spatial resolution. We resolve a central gas-depleted cavity, along with two independent near-symmetric ring-like structures in line emission: a well-defined inner gas ring [∼25 au] and a second relatively fainter and diffuse outer gas ring [∼65 au]. We identify a localized super-Keplerian feature or vertical flow with a magnitude of ∼75 ms−1 in the 12CO map. This feature has the shape of an arc that spans azimuthally across a position angle range of −60° to 45° and radially in between the B1[26au] and B2[59au] dust rings. Through reconstruction of the gas surface density profile, we find that the magnitude of the background perturbations by the pressure support and self-gravity terms are not significant enough to account for the kinematic excess. If of planetary origin, the relative depletion in the gas-density profile would suggest a 1 MJ planet. In contrast, the central cavity displays relatively smooth kinematics, suggesting either a low-mass companion and/or a binary orbit with a minimal vertical velocity component.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Time correlation between the radio and gamma-ray activity in blazars and the production site of the gamma-ray emission

In order to determine the location of the gamma-ray emission site in blazars, we investigate the time-domain relationship between their radio and gamma-ray emission. Light-curves for the brightest detected blazars from the first 3 years of the mission of the Fermi Gamma-ray Space Telescope are cross-correlated with 4 years of 15GHz observations from the OVRO 40-m monitoring program. The large sample and long light-curve duration enable us to carry out a statistically robust analysis of the significance of the cross-correlations, which is investigated using Monte Carlo simulations including the uneven sampling and noise properties of the light-curves. Modeling the light-curves as red noise processes with power-law power spectral densities, we find that only one of 41 sources with high quality data in both bands shows correlations with significance larger than 3σ (AO0235+164), with only two more larger than even 2.25σ (PKS 1502+106 and B2 2308+34). Additionally, we find correlated variability in Mrk 421 when including a strong flare that occurred in July-September 2012. These results demonstrate very clearly the difficulty of measuring statistically robust multiwavelength correlations and the care needed when comparing light-curves even when many years of data are used. This should be a caution. In all four sources the radio variations lag the gamma-ray variations, suggesting that the gamma-ray emission originates upstream of the radio emission. Continuous simultaneous monitoring over a longer time period is required to obtain high significance levels in cross-correlations between gamma-ray and radio variability in most blazars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Experimental thermal equation of state of B 2–KCl

The alkali halides are often used as optically-transparent pressure-transmitting media and thermal insulators in laser-heated diamond anvil cell experiments. High P-T equations of state for these materials would allow them to be used simultaneously as sensitive in situ pressure markers, making sample preparation and data analysis simpler. KCl is especially useful for this application because its high melting point, crystallographic simplicity, and low electron density are ideal for use in high-temperature X-ray diffraction experiments. However, the high-temperature static equation of state data for this material is limited in pressure to 8 GPa. As experiments routinely exceed 100 GPa in pressure and thousands of Kelvin, it is necessary for the equation of state of KCl to be determined experimentally at these conditions if it is to be used as an equation of state calibrant in the future. This work combines new high-pressure, high-temperature data of the B2 phase of KCl (up to 167 GPa and 2400 K) with the previously published room-temperature data of Dewaele et al. (2012) to produce a Mie-Gruneisen-Debye thermal equation of state for this material. The room temperature equation of state parameters are similar to those reported previously: V 0 = 32.0(3) cm 3 /mole, K 0 = 24(1) GPa and $K$$^{'}_{0}$ = 4.56(5). The thermal parameters, 0 and q, are 2.9(4) and 1.0(1), respectively. While a q of 1 is expected, the 0 is higher than expected from previous calculations, lower pressure experimental data, and the available shockwave data. Here, previously-reported equations of state underestimate the pressure of KCl at high temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Experimental observation of spin glass state in the highly disordered quaternary Heusler alloy FeRuMnGa

The realization of the spin-glass (SG) state in Heusler alloys is very rare despite the presence of inherent structural and elemental disorder in those compounds. Although a few half- and full-Heusler alloys are known to exhibit the SG state, there is hardly any manifestation of the same in cases of quaternary Heusler compounds. Here we report the observation of a SG state in a highly disordered equiatomic quaternary Heusler compound: FeRuMnGa where the SG state is in between the canonical SG and the cluster glass. Different intricate features of the SG state including nonequilibrium magnetic dynamics at low temperatures in the compound are unveiled through our comprehensive magnetic, heat capacity, and neutron-diffraction studies. Further the structural disorder in the sample is neither conventional A2 - nor B2 -type whereas those two types are commonly observed for Heusler compounds. The presence of disorder also plays a significant role in electron transport properties of the alloy, which is reflected in its exhibition of semimetallic behavior and anomalous Hall effect at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Relation between Ga ordering and magnetostriction of Fe-Ga alloys studied by x-ray diffuse scattering

Transmission synchrotron diffraction was employed to characterize the Ga ordering in magnetostrictive Fe{sub 100-x}Ga{sub x} alloys with Ga concentrations from 0 to 20.3 at.%. The experiments focused on the development of atomic short-range ordering (SRO) by analysis of the diffuse scattering appearing at superlattice positions of the D0{sub 3} ordered alloy structure. No SRO was found for Ga concentrations less than 4 at. %. Between 13 and 20.3 at. %, D0{sub 3}-type SRO clusters are observed whose size increases with Ga concentration for both slow-cooled and quenched samples. Thermal quenching of the samples suppresses the cluster sizes when compared to slow-cooled samples of the same concentration. For quenched samples with large Ga concentration, Ga pairing is evidenced by growing B2-type correlations. At low concentrations, the presence of SRO appears to have little (if any) effect on the enhanced magnetostriction. However, the dramatic suppression of magnetostriction near {approx} 20 at. % Ga can be linked rapid growth of SRO just before the onset of long-range chemical order.

43 PARTICLE ACCELERATORS↗
DOE OSTI2011

Disorder-induced reversal of spin polarization in the Heusler alloy Co{sub 2}FeSi

We study the spin polarization in the conduction band of Co{sub 2}FeSi layers with a different degree of structural order. The injected spin polarization in Co{sub 2}FeSi/(Al,Ga)As spin light-emitting diodes as well as the planar Hall effect measured for the Co{sub 2}FeSi injectors exhibit a sign reversal between injectors crystallized in the ordered L2{sub 1} phase and the Fe-Si disordered B2 phase. These results are explained by a disorder-induced change in the spin polarization at the Fermi energy of Co{sub 2}FeSi. Support for the occurrence of such a striking change in the electronic band structure is obtained by first principles calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Density-functional Monte-Carlo simulation of CuZn order-disorder transition

We perform a Wang-Landau Monte Carlo simulation of a Cu 0.5 Zn 0.5 order-disorder transition using 250 atoms and pairwise atom swaps inside a 5 x 5 x 5 BCC supercell. Each time step uses energies calculated from density functional theory (DFT) via the all-electron Korringa-Kohn- Rostoker method and self-consistent potentials. Here we find CuZn undergoes a transition from a disordered A2 to an ordered B2 structure, as observed in experiment. Our calculated transition temperature is near 870 K, comparing favorably to the known experimental peak at 750 K. We also plot the entropy, temperature, specific-heat, and short-range order as a function of internal energy.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Estimates of crystalline LiF thermal conductivity at high temperature and pressure by a Green-Kubo method

Here, given the unique optical properties of LiF, it is often used as an observation window in high-temperature and -pressure experiments; hence, estimates of its transmission properties are necessary to interpret observations. Since direct measurements of the thermal conductivity of LiF at the appropriate conditions are difficult, we resort to molecular simulation methods. Using an empirical potential validated against ab initio phonon density of states, we estimate the thermal conductivity of LiF at high temperatures (1000–4000 K) and pressures (100–400 GPa) with the Green-Kubo method. We also compare these estimates to those derived directly from ab initio data. To ascertain the correct phase of LiF at these extreme conditions, we calculate the (relative) phase stability of the B1 and B2 structures using a quasiharmonic ab initio model of the free energy. We also estimate the thermal conductivity of LiF in an uniaxial loading state that emulates initial stages of compression in high-stress ramp loading experiments and show the degree of anisotropy induced in the conductivity due to deformation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Relativistic corrections to the exclusive decays of C-even bottomonia into S-wave charmonium pairs

Within the nonrelativistic quantum chromodynamics (NRQCD) factorization formalism, we compute the relativistic corrections to the exclusive decays of bottomonia with even charge conjugation parity into S-wave charmonium pairs at leading order in the strong coupling constant. Relativistic corrections are resummed for a class of color-singlet contributions to all orders in the charm-quark velocity v{sub c} in the charmonium rest frame. Almost every process that we consider in this work has negative relativistic corrections ranging from -20 to -35%. Among the various processes, the relativistic corrections of the next-to-leading order in v{sub c} to the decay rate for {chi}{sub b2}{yields}{eta}{sub c}(mS)+{eta}{sub c}(nS) with m, n=1 or 2 are very large. In every case, the resummation of the relativistic corrections enhances the rate in comparison with the next-to-leading-order results. We compare our results with available predictions based on the NRQCD factorization formalism. The NRQCD predictions are significantly smaller than those based on the light-cone formalism by 1 or 2 orders of magnitude.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Search for light tetraquark states in Y ( 1 S ) and Y ( 2 S ) decays

We search for the J PC = 0 – – and 1 +– light tetraquark states with masses up to 2.46 GeV/c 2 in Υ(1S) and Υ(2S) decays with data samples of (102 ± 2) million and (158 ± 4) million events, respectively, collected with the Belle detector. No significant signals are observed in any of the studied production modes, and 90% credibility level (C.L.) upper limits on their branching fractions in Υ(1S) and Υ(2S) decays are obtained. The inclusive branching fractions of the Υ(1S) and Υ(2S) decays into final states with f 1 (1285) are measured to be B(Υ(1S) → f 1 (1285) + anything) = (46 ± 28(stat) ± 13(syst)) × 10 –4 and B(Υ(2S) → f 1 (1285) + anything) = (22 ± 15(stat) ± 6.3(syst)) × 10 –4 . The measured χ b2 → J/ψ + anything branching fraction is measured to be (1.50 ± 0.34(stat) ± 0.22(syst)) × 10 –3 , and 90% C.L. upper limits for the χ b0,b1 → J/ψ + anything branching fractions are found to be 2.3 × 10 –3 and 1.1 × 10 –3 , respectively. For B(χ b1 → ω + anything), the branching fraction is measured to be (4.9 ± 1.3(stat) ± 0.6(syst)) × 10 –2 . All results reported here are the first measurements for these modes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Observation of e + e – → π + π – π 0 χ b J and Search for X b → ω Y ( 1 S ) at s = 10.867 GeV

The e + e – → π + π – π 0 χ bJ (J = 0,1,2) processes are studied using a 118 fb –1 data sample acquired with the Belle detector at a center-of-mass energy of 10.867 GeV. Unambiguous π + π – π 0 χ bJ (J = 1,2), ωχ b1 signals are observed, and indication for ωχ b2 is seen, both for the first time, and the corresponding cross section measurements are presented. No significant π + π – π 0 χ b0 or ωχ b0 signals are observed, and 90% confidence level upper limits on the cross sections for these two processes are obtained. In the π + π – π 0 invariant mass spectrum, significant non-ω signals are also observed. In conclusion, we search for the X(3872)-like state (named X b ) decaying into ωΥ(1S); no significant signal is observed with a mass between 10.55 and 10.65 GeV/c 2 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗