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DOE OSTI2020

Statistics of the NiCoCr medium-entropy alloy: Novel aspects of an old puzzle

Abstract We study the K -state phenomenon in the NiCoCr medium-entropy alloy using first-principles techniques jointly with the efficient Wang–Landau Monte Carlo and simulated annealing algorithms. Our theoretical results successfully explain the existence of the peak around 940 K in the experimental specific heat curve that characterizes the K -state phenomenon and give a fine picture of its atomic origin. The peak is caused by the maximum change of the local configurations characterized by the short-range-order (SRO) parameters at that temperature. The maximum change in SRO parameters is dominated by the nearest-neighbor interactions of atoms but substantially tuned by the many-body interactions. One surprising aspect revealed by the reciprocal-space SRO parameters is that the Ni–Co pair distribution is not random even above the ordering transition temperature, dramatically different from Ni–Cr and Co–Cr, indicating the system cannot be treated as a pseudo binary alloy. This prototypical example shows the complicated nature of multicomponent alloys, different from binary alloys. Our methods can be directly used to study the important K -state phenomenon observed in a number of other composition-concentrated alloys regardless of their number of components.

Pei, Zongrui (ORCID:0000000307484629)↗

DOE OSTI2015

A slow neutron polarimeter for the measurement of parity-odd neutron rotary power

We present the design, description, calibration procedure, and an analysis of systematic effects for an apparatus designed to measure the rotation of the plane of polarization of a transversely polarized slow neutron beam as it passes through unpolarized matter. This device is the neutron optical equivalent of a crossed polarizer/analyzer pair familiar from light optics. This apparatus has been used to search for parity violation in the interaction of polarized slow neutrons in matter. Given the brightness of existing slow neutron sources, this apparatus is capable of measuring a neutron rotary power of dϕ/dz = 1 × 10{sup −7} rad/m.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Nanosecond pump and probe observation of bimolecular exciton effects in rubrene single crystals

Transient grating pump and probe experiments are used to investigate excitonic processes on the nanosecond time scale in rubrene single crystals. We find that bimolecular interactions cause a photoinduced excited state density on the order of 0.5 × 10{sup 20 }cm{sup −3}—corresponding to an average distance of ∼3 nm between individual states—to decrease by a factor of 2 after 2 ns, following a typical power-law decay. We assign the observed power-law decays to high-density interactions between excited states. Because of the high efficiency singlet exciton fission observed in rubrene, these bimolecular interactions are likely those between triplet excitons or between coherent quantum superpositions of a singlet and a pair of triplet-excitons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Spin-1 Heisenberg ferromagnet using pair approximation method

Thermodynamic properties for Heisenberg ferromagnet with spin-1 on the simple cubic lattice have been calculated using pair approximation method. We introduce the single-ion anisotropy and the next-nearest-neighbor exchange interaction. We found that for negative single-ion anisotropy parameter, the internal energy is positive and heat capacity has two peaks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Electron-hole pair effects in methane dissociative chemisorption on Ni(111)

The dissociative chemisorption of methane on metal surfaces has attracted much attention in recent years as a prototype of gas-surface reactions in understanding the mode specific and bond selective chemistry. In this work, we systematically investigate the influence of electron-hole pair excitations on the dissociative chemisorption of CH{sub 4}/CH{sub 3}D/CHD{sub 3} on Ni(111). The energy dissipation induced by surface electron-hole pair excitations is modeled as a friction force introduced in the generalized Langevin equation, in which the independent atomic friction coefficients are determined within the local-density friction approximation. Quasi-classical trajectory calculations for CH{sub 4}/CH{sub 3}D/CHD{sub 3} have been carried out on a recently developed twelve-dimensional potential energy surface. Comparing the dissociation probabilities obtained with and without friction, our results clearly indicate that the electron-hole pair effects are generally small, both on absolute reactivity of each vibrational state and on the mode specificity and bond selectivity. Given similar observations in both water and methane dissociation processes, we conclude that electron-hole pair excitations would not play an important role as long as the reaction is direct and the interaction time between the molecule and metal electrons is relatively short.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Exact sum rules with approximate ground states

Electromagnetic and weak transitions tell us a great deal about the structure of atomic nuclei. Yet modeling transitions can be difficult: it is often easier to compute the ground state, if only as an approximation, than excited states. One alternative is through transition sum rules, in particular the non-energy-weighted and energy-weighted sum rules, which can be computed as expectation values of operators. We investigate by computing sum rules for a variety of nuclei, comparing the numerically exact full configuration-interaction shell model, as a reference, to Hartree-Fock, projected Hartree-Fock, and the nucleon pair approximation. Furthermore, these approximations yield reasonable agreement, which we explain by prior work on the systematics of transition moments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

β decay of Si 38 , 40 ( T z = + 5 , + 6 ) to low-lying core excited states in odd-odd P 38 , 40 isotopes

Low-lying excited states in P 38,40 have been identified in the β decay of T z =+5,+6, Si 38,40 . Based on the allowed nature of the Gamow-Teller (GT) decay observed, these states are assigned spin and parity of 1 + and are core-excited 1p1h intruder states with a parity opposite to the ground state. The occurrence of intruder states at low energies highlights the importance of pairing and quadrupole correlation energies in lowering the intruder states despite the N=20 shell gap. Configuration interaction shell model calculations with the state-of-art SDPF-MU effective interaction were performed to understand the structure of these 1p1h states in the even-A phosphorus isotopes. States in P 40 with N=25 were found to have very complex configurations involving all the fp orbitals leading to deformed states as seen in neutron-rich nuclei with N≈28. The calculated GT matrix elements for the β decay highlight the dominance of the decay of the core neutrons rather than the valence neutrons.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Neutrinos and Gamma Rays from Beta Decays in an Active Galactic Nucleus NGC 1068 Jet

We show that TeV neutrinos and high-energy gamma rays detected from the nearby active galaxy NGC 1068 can simultaneously be explained in a model based on the beta decays of neutrons produced in the photodisintegration of 4 He nuclei on ultraviolet photons in the jet. The photodisintegration of nuclei occurs at energies above several PeV, which explains the 1–100 TeV energies of the observed neutrinos. The TeV gamma-ray flux accompanying the beta decays is expected to be much lower than the neutrino flux, which agrees with the observations of NGC 1068 showing a gamma-ray deficit as compared to the expectations from proton-photon interactions. Furthermore, the synchrotron and inverse Compton gamma-ray flux associated with protons’ Bethe-Heitler pair production and the photopion processes in the jet can be consistent with the observed gamma-ray flux at GeV energies for a plausible range of magnetic fields of jets. This scenario, combining beta decay and Bethe-Heitler, can be applied to other jet Seyfert galaxies such as NGC 4151. Future measurements of the neutrino flavor ratio can help confirm the beta-decay origin of the observed neutrinos.

astronomy↗

DOE OSTI2020

Terahertz lightwave control of non-equilibrium phases and collective modes in multi-band superconductors

A gauge-invariant density matrix approach is presented to describe the non-equilibrium dynamics of multiband superconductors after photo-excitation. The derived gauge-invariant Bloch equations extend the Anderson pseudo-spin precession model by fully incorporating the center-of-mass motion of Cooper pairs. We also describe lightwave propagation effects inside a superconducting film by including the self-consistent interaction of the photo-excited superconducting system with the propagating electromagnetic field inside the superconductor using Maxwell's equations.

Mootz, Martin↗

DOE OSTI2021

Quantile-Dependent Expressivity of Serum Uric Acid Concentrations

“Quantile-dependent expressivity” occurs when the effect size of a genetic variant depends upon whether the phenotype (e.g., serum uric acid) is high or low relative to its distribution. Analyses were performed to test whether serum uric acid heritability is quantile-specific and whether this could explain some reported gene-environment interactions. Methods. Serum uric acid concentrations were analyzed from 2151 sibships and 12,068 offspring-parent pairs from the Framingham Heart Study. Quantile-specific heritability from offspring-parent regression slopes (β OP , h 2 = 2β OP /(1 + r spouse )) and full-sib regression slopes (β FS ,h 2 = {(1 + 8r spouse β FS ) 0.5 - 1}/(2r spouse ) was robustly estimated by quantile regression with nonparametric significance assigned from 1000 bootstrap samples. Results. Quantile-specific h 2 (±SE) increased with increasing percentiles of the offspring’s sex- and age-adjusted uric acid distribution when estimated from β OP (P trend = 0.001): 0.34 ± 0.03 at the 10th, 0.36 ± 0.03 at the 25th, 0.41 ± 0.03 at the 50th, 0.46 ± 0.04 at the 75th, and 0.49 ± 0.05 at the 90th percentile and when estimated from β FS (P trend = 0.006). This is consistent with the larger genetic effect size of (1) the SLC2A9 rs11722228 polymorphism in gout patients vs. controls, (2) the ABCG2 rs2231142 polymorphism in men vs. women, (3) the SLC2A9 rs13113918 polymorphism in obese patients prior to bariatric surgery vs. two-year postsurgery following 29 kg weight loss, (4) the ABCG2 rs6855911 polymorphism in obese vs. nonobese women, and (5) the LRP2 rs2544390 polymorphism in heavier drinkers vs. abstainers. Quantile-dependent expressivity may also explain the larger genetic effect size of an SLC2A9/PKD2/ABCG2 haplotype for high vs. low intakes of alcohol, chicken, or processed meats. Conclusions. Heritability of serum uric acid concentrations is quantile-specific.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2017

New Models and Methods for the Electroweak Scale

This is the Final Technical Report to the US Department of Energy for grant DE-SC0013529, New Models and Methods for the Electroweak Scale, covering the time period April 1, 2015 to March 31, 2017. The goal of this project was to maximize the understanding of fundamental weak scale physics in light of current experiments, mainly the ongoing run of the Large Hadron Collider and the space based satellite experiements searching for signals Dark Matter annihilation or decay. This research program focused on the phenomenology of supersymmetry, Higgs physics, and Dark Matter. The properties of the Higgs boson are currently being measured by the Large Hadron collider, and could be a sensitive window into new physics at the weak scale. Supersymmetry is the leading theoretical candidate to explain the natural nessof the electroweak theory, however new model space must be explored as the Large Hadron collider has disfavored much minimal model parameter space. In addition the nature of Dark Matter, the mysterious particle that makes up 25% of the mass of the universe is still unknown. This project sought to address measurements of the Higgs boson couplings to the Standard Model particles, new LHC discovery scenarios for supersymmetric particles, and new measurements of Dark Matter interactions with the Standard Model both in collider production and annihilation in space. Accomplishments include new creating tools for analyses of Dark Matter models in Dark Matter which annihilates into multiple Standard Model particles, including new visualizations of bounds for models with various Dark Matter branching ratios; benchmark studies for new discovery scenarios of Dark Matter at the Large Hardon Collider for Higgs-Dark Matter and gauge boson-Dark Matter interactions; New target analyses to detect direct decays of the Higgs boson into challenging final states like pairs of light jets, and new phenomenological analysis of non-minimal supersymmetric models, namely the set of Dirac Gaugino Models.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Microbial partner (MiPner) analysis

Introduction Although a few bacteria have been studied in great depth, relatively little is known about the characteristics of microbe-microbe interactions that occur within ecosystems on a daily basis. A simple, robust technique was developed to set up the foundation for investigating pairwise bacterial-bacterial interactions, using cell-cell binding as a self-selective mechanism to identify interesting bacterial species pairs. Methods Using a Serratia marcescens strain (SMC43) isolated from Georgia soil as a “bait”, specific bacteria were purified by their specificity in binding SMC43 bacteria that were themselves attached to a wooden applicator stick. Results The isolated Microbial Partners (MiPners) were greatly enriched for members of the genera Sphingobium and Caulobacter . Two streaked MiPners were unable to grow on the plates employed after separation from SMC43to be separated from, and grow on the plate type tested without, SMC43. Discussion This suggests that the MiPner technology will be one strategy for purifying bacteria that were previously recalcitrant to culturing.

Bennetzen, Jeffrey L.↗

DOE OSTI2020

Outflow from Outer-arm Starburst in a Grazing Collision between Galaxies

Gemini NIFS K-band spectra and Atacama Large Millimeter/submillimeter Array {sup 12}CO J=1→0, HCO{sup +}, and 100 GHz continuum observations are used to study a bright starburst clump on an outer arm of the interacting galaxy NGC 2207. This clump emits 23% of the total 24 μm flux of the galaxy pair and has an optically opaque dust cone extending out of its 170 pc core. The measured CO accounts for the dark cone extinction if almost all the gas and dust there are in front of the star clusters. An associated approaching CO outflow has v {sub z} ~ 16 km s{sup -1}, an estimated molecular mass 8 × 10{sup 6} M {sub ⊙}, and rises to heights ~0.9 kpc. A receding CO outflow on the far side with v {sub z} ~ 28 km s{sup -1} is less extensive. The observed star formation in the core over 10 Myr can supply the dark cone kinetic energy of roughly 2 × 10{sup 52} erg via supernovae and stellar winds. Other signs of intense activity are a variable radio continuum, suggesting an embedded supernova or other outburst; X-ray emission possibly from an X-ray binary or intermediate-mass black hole, depending on the extinction; and Brγ and He i lines with 82 km s{sup -1} line widths and fluxes consistent with excitation by embedded O-type stars. According to previous models, the retrograde encounter suffered by NGC 2207 caused the loss of angular momentum. This compressed its outer disk. We suggest that the resulting inward crashing stream hit a massive H i clump on the preexisting spiral arm and triggered the observed starburst.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1973

Griffiths' inequalities for Ashkin-Teller model

The two Griffiths' (1967) inequalities for the correlation functions of Ising ferromagnets with two-body interactions, and two other inequalities obtained by Kelly and Sherman (1968) and by Sherman (1969) are shown to hold not only for the Ashkin-Teller (1943) model but also for a generalized Ashkin-Teller model (Kihara et al., 1954) with many-body interactions involving arbitrary clusters of particles. A cluster of particles is understood to mean a collection of pairs of particles rather than a group of particles. The four generalized inequalities under consideration are presented in the form of theorems, and a new inequality is obtained.

Lee, C. T.↗

NASA NTRS1975

On the Laplace relation among the satellites of Uranus

Three of Uranus' satellites are involved in an interaction similar to the Laplace relation among the Galilean satellites of Jupiter. However, there are no pair-wise commensurabilities in the Uranus system as there are among the Galilean satellites. Thus analysis by Fourier expansion of disturbing functions becomes too unwieldy for practical calculation. Instead, the unexpanded perturbations are numerically averaged over a time scale short compared to the important variations in the Laplace relation. Perturbations of Miranda's orbit are estimated to be of observable magnitude for reasonable masses of Ariel and Umbriel.

Greenberg, R.↗

NASA NTRS1982

An investigation of rotor harmonic noise by the use of small scale wind tunnel models

Noise measurements of small scale helicopter rotor models were compared with noise measurements of full scale helicopters to determine what information about the full scale helicopters could be derived from noise measurements of small scale helicopter models. Comparisons were made of the discrete frequency (rotational) noise for 4 pairs of tests. Areas covered were tip speed effects, isolated rotor, tandem rotor, and main rotor/tail rotor interaction. Results show good comparison of noise trends with configuration and test condition changes, and good comparison of absolute noise measurements with the corrections used except for the isolated rotor case. Noise measurements of the isolated rotor show a great deal of scatter reflecting the fact that the rotor in hover is basically unstable.

Sternfeld, H., Jr.↗

NASA NTRS1986

Molecular gas in high-luminosity IRAS galaxies

The paper reports observations of CO(J = 1-0) emission from an unbiased sample of the highest-luminosity IRAS galaxies with the aim of measuring their molecular gas content and determining whether star formation is a viable energy source for these high luminosities. All of the observed galaxies are rich in molecular gas with H2 masses in the range (4 x 10 to the 9th)-(4 x 10 to the 10th) solar masses. Their primary luminosity source appears to be star formation in molecular clouds. The majority, if not all, of the most luminous IRAS galaxies (L-FIR greater than 10 to the 11th solar luminosities) appear to be strongly interacting systems; those with the highest L-FIR/M(H2) ratios are mergers or close contact pairs.

Sanders, D. B.↗

NASA NTRS1990

Experimental investigation of a single flush-mounted hypermixing nozzle

The results of an experimental wind tunnel investigation of a circular supersonic jet (m sub j = 3.47) injected at a 10 degree angle into a supersonic freestream. The jet penetrates a boundary layer, which has a thickness approximately the same as the jet nozzle exit diameter. Measurements were made for nominal freestream Mach numbers of 1.6, 2.0, 2.5, and 3.0. Three jet total pressures were run at each freestream Mach number, resulting in twelve separate operating conditions. Mean data accumulated by means of static and total pressure probe instrumentation are presented at two axial stations: seven jet nozzle diameters upstream and 15 jet nozzle diameters downstream from where the centerline of the nozzle intersects the wind tunnel wall. For one condition at each freestream Mach number, the jet air was seeded with a hydrocarbon trace gas and the flow was sampled at the downstream measurement plane to quantify the mean mixing of the two streams. Surface oil flow visualization was also used to investigate the flow interaction. All results are for air-to-air mixing. The measurements indicate the presence of two pairs contra-rotating vortices. One pair follows the jet trajectory and tends to split the jet into two streams. A smaller pair, rotating in an opposite sense, develops in the near wall region. Reported results include Mach number and volume fraction distributions in the cross plane, as well as jet penetration and mixing efficiency.

Davis, David O.↗