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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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DOE OSTI2018

U.S. Department of Energy Fuels & Lubricants Project on Lubricant Technology - Innovation, Discovery, Design, and Engineering (Final Report)

In 2016, the Vehicle Technologies Office (VTO) of the Department of Energy (DOE) issued a solicitation for the AOP Lab Call research in FY2017 on a number of topics related to vehicles. Topic 6A of the Lab Call focused on research related to advanced lubricants: '...(in) support of the lubricants program goal to, by 2020, demonstrate novel formulations for powertrain and driveline lubricants, compatible with new and legacy vehicles, to achieve at least a 4 percent real-world fuel economy improvement.' Argonne National Laboratory (ANL) in collaboration with Oak Ridge National Laboratory (ORNL) and Pacific Northwest National Laboratory (PNNL) was awarded a 3-year multilab project on 'Lubricant Technology - Innovation, Discovery, Design, and Engineering.' Research on the project began in FY2017 at the three laboratories with industry participation; however, in FY2018, the project was terminated due to budgetary constraints. The following is the final report for the project and highlights progress made during the first year of research. The report is divided into sections that highlight the following: goals, objectives, milestones and deliverables; project highlights; outreach - publications, conferences, and reports; milestones accomplished; research progress.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2016

Discovery of a stellar overdensity in Eridanus–Phoenix in the Dark Energy Survey

We report the discovery of an excess of main-sequence turnoff stars in the direction of the constellations of Eridanus and Phoenix from the first-year data of the Dark Energy Survey (DES). The Eridanus–Phoenix (EriPhe) overdensity is centered around l∼285{sup ∘} and b∼−60{sup ∘} and spans at least 30° in longitude and 10° in latitude. The Poisson significance of the detection is at least 9σ. The stellar population in the overdense region is similar in brightness and color to that of the nearby globular cluster NGC 1261, indicating that the heliocentric distance of EriPhe is about d∼16 kpc. The extent of EriPhe in projection is therefore at least ∼4 kpc by ∼3 kpc. On the sky, this overdensity is located between NGC 1261 and a new stellar stream discovered by DES at a similar heliocentric distance, the so-called Phoenix Stream. Given their similar distance and proximity to each other, it is possible that these three structures may be kinematically associated. Alternatively, the EriPhe overdensity is morphologically similar to the Virgo overdensity and the Hercules–Aquila cloud, which also lie at a similar Galactocentric distance. These three overdensities lie along a polar plane separated by ∼120° and may share a common origin. Spectroscopic follow-up observations of the stars in EriPhe are required to fully understand the nature of this overdensity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

FERMI LAT DISCOVERY OF EXTENDED GAMMA-RAY EMISSIONS IN THE VICINITY OF THE HB 3 SUPERNOVA REMNANT

We report the discovery of extended gamma-ray emission measured by the Large Area Telescope (LAT) onboard the Fermi Gamma-ray Space Telescope in the region of the supernova remnant (SNR) HB 3 (G132.7+1.3) and the W3 II complex adjacent to the southeast of the remnant. W3 is spatially associated with bright {sup 12}CO (J = 1–0) emission. The gamma-ray emission is spatially correlated with this gas and the SNR. We discuss the possibility that gamma rays originate in interactions between particles accelerated in the SNR and interstellar gas or radiation fields. The decay of neutral pions produced in nucleon–nucleon interactions between accelerated hadrons and interstellar gas provides a reasonable explanation for the gamma-ray emission. The emission from W3 is consistent with irradiation of the CO clouds by the cosmic rays accelerated in HB 3.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Einstein@Home gamma-ray pulsar survey. I. Search methods, sensitivity, and discovery of new young gamma-ray pulsars

We report on the results of a recent blind search survey for gamma-ray pulsars in Fermi Large Area Telescope (LAT) data being carried out on the distributed volunteer computing system, Einstein@Home. The survey has searched for pulsations in 118 unidentified pulsar-like sources, requiring about 10,000 years of CPU core time. In total, this survey has resulted in the discovery of 17 new gamma-ray pulsars, of which 13 are newly reported in this work, and an accompanying paper. These pulsars are all young, isolated pulsars with characteristic ages between 12 kyr and 2 Myr, and spin-down powers between 10{sup 34} and 4 × 10{sup 36} erg s{sup −1}. Two of these are the slowest spinning gamma-ray pulsars yet known. One pulsar experienced a very large glitch Δf/f≈3.5×10{sup −6} during the Fermi mission. In this, the first of two associated papers, we describe the search scheme used in this survey, and estimate the sensitivity of our search to pulsations in unidentified Fermi-LAT sources. One such estimate results in an upper limit of 57% for the fraction of pulsed emission from the gamma-ray source associated with the Cas A supernova remnant, constraining the pulsed gamma-ray photon flux that can be produced by the neutron star at its center. We also present the results of precise timing analyses for each of the newly detected pulsars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Toward a Data Scalable Solution for Facilitating Discovery of Science Resources

Science is increasingly motivated by the need to process larger quantities of data. It is facing severe challenges in data collection, management, and processing, so much so that the computational demands of “data scaling” are competing with, and in many fields surpassing, the traditional objective of decreasing processing time. Example domains with large datasets include astronomy, biology, genomics, climate/weather, and material sciences. This paper presents a real-world use case in which we wish to answer queries pro- vided by domain scientists in order to facilitate discovery of relevant science resources. The problem is that the metadata for these science resources is very large and is growing quickly, rapidly increasing the need for a data scaling solution. We propose a system – SGEM – designed for answering graph-based queries over large datasets on cluster architectures, and we re- port performance results for queries on the current RDESC dataset of nearly 1.4 billion triples, and on the well-known BSBM SPARQL query benchmark.

aggregation↗
DOE OSTI2022

Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

Organic π-conjugated polymers with a triplet ground state have been the focus of recent research for their interesting and unique electronic properties, arising from the presence of the two unpaired electrons. These compounds are usually built from alternating electron-donating and electron-accepting monomer pairs which lower the HOMO–LUMO gap and yield a triplet state instead of the typical singlet ground state. In this paper, we use density functional theory calculations to explore the design rules that govern the creation of a ground-state triplet conjugated polymer and find that a small HOMO–LUMO gap in the singlet state is the best predictor for the existence of a triplet ground state, compared to previous use of a pro-quinoidal bonding character. Furthermore, this work can accelerate the discovery of new stable triplet materials by reducing the computational resources needed for electronic-state calculations and the number of potential candidates for synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Discovery of a Wurtzite-like Cu 2 FeSnSe 4 Semiconductor Nanocrystal Polymorph and Implications for Related CuFeSe 2 Materials

I 2 -II-IV-VI 4 and I-III-VI 2 semiconductor nanocrystals have found applications in photovoltaics and other optoelectronic technologies because of their low toxicity and efficient light absorption into the near-infrared. Herein, we report the discovery of a metastable wurtzite-like polymorph of Cu 2 FeSnSe 4 , a member of the I 2 -II-IV-VI 4 family of semi-conductors containing only Earth-abundant metals. Density functional theory calculations on this metastable poly-morph of Cu 2 FeSnSe 4 indicate that it may be a superior semiconductor for solar energy and optoelectronics applications compared to the thermodynamically preferred stannite polymorph, since the former displays a sharper dispersion of energy levels near the conduction band minimum that can enhance electron mobility and suppress hot electron cooling. The experimental optical band gap was measured by the inverse logarithmic derivative method to be direct, in agreement with theory, and in the range of 1.48-1.59 eV. Mechanistic studies reveal that this metastable phase de-rives from intermediate Cu 3 Se 2 nanocrystals that serve as a structural template for the final hexagonal wurtzite-like product. We compare the chemistry of wurtzite-like Cu 2 FeSnSe 4 to the related CuFeSe 2 material system. Our experimental and computational comparisons between Cu 2 FeSnSe 4 and CuFeSe 2 help explain both the crystal chemistry of CuFeSe 2 that prevents it from forming wurtzite-like polymorphs and the essential role of Sn in stabilizing the metastable structure of Cu 2 FeSnSe 4 . Furthermore, this work provides insight into the importance of elemental composition when designing syntheses for metastable materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A valence balanced rule for discovery of 18-electron half-Heuslers with defects

Using first-principles DFT we systematically investigate the thermodynamic stability and off-stoichiometry in 108 nominal 19-electron half-Heusler (hH) compounds. We demonstrate unambiguously that considering a cation deficiency towards the off-stoichiometric valence balanced, VEC = 18 composition is necessary for explaining the stability of all previously reported nominal VEC = 19 compounds. This is understandable in terms of an energy benefit from valence balance considering the valence of each atom using Zintl chemistry that offsets the energy penalty of forming defects in nearly all cases. Thus, we propose a valence balanced rule to understand the ground state stability of half-Heuslers irrespective of stoichiometry and nominal electron count (8, 18 or 19). Using this generalized rule we (a) predict 16 previously unreported nominal 19-electron XYZ half-Heuslers and (b) rationalize the reports of giant off-stoichiometries in compounds such as Ti (1–x) NiSb which has been known for over 50 years. Of the 16 new compounds predicted here, Ti (1–x) PtSb was synthesized and the half-Heusler phase confirmed through X-ray studies. Here, the flexibility in stoichiometry of the half-Heusler systems to attain a stable valence balanced composition by accommodating large defect concentrations opens up multiple dimensions for discovery of multi-component defective half-Heuslers based on intrinsic and extrinsic defects which compensate for the nominally non-18-electron count of the structure.

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

Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals

TlBr can surpass CZT as the leading semiconductor for γ- and X-radiation detection. Unfortunately, the optimum properties of TlBr quickly decay when an operating electrical field is applied. Quantum mechanical studies indicated that if this property degradation comes from the conventional mechanism of ionic migration of vacancies, then an unrealistically high vacancy concentration is required to account for the rapid aging of TlBr seen in experiments. Here, we have applied large scale molecular dynamics simulations to study the effects of dislocations on ionic migration of TlBr crystals under electrical fields. We found that electrical fields can drive the motion of edge dislocations in both slip and climb directions. These combined motions eject enormous vacancies in the dislocation trail. Both dislocation motion and a high vacancy concentration can account for the rapid aging of the TlBr detectors. These findings suggest that strengthening methods to pin dislocations should be explored to increase the lifetimes of TlBr crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

The High Time Resolution Universe Pulsar Survey - IV. Discovery and polarimetry of millisecond pulsars: HTRU IV: discovery and polarization of MSPs

We present the discovery of six millisecond pulsars (MSPs) in the High Time Reso- lution Universe (HTRU) survey for pulsars and fast transients carried out with the Parkes radio telescope. All six are in binary systems with approximately circular or- bits and are likely to have white dwarf companions. PSR J1017–7156 has a high flux density and a narrow pulse width, making it ideal for precision timing experiments. PSRs J1446–4701 and J1125–5825 are coincident with gamma-ray sources, and fold- ing the high-energy photons with the radio timing ephemeris shows evidence of pulsed gamma-ray emission. PSR J1502–6752 has a spin period of 26.7 ms, and its low period derivative implies that it is a recycled pulsar. The orbital parameters indicate it has a very low mass function, and therefore a companion mass much lower than usually expected for such a mildly recycled pulsar. In addition we present polarisation profiles for all 12 MSPs discovered in the HTRU survey to date. Similar to previous observations of MSPs, we find that many have large widths and a wide range of linear and circular polarisation fractions. Their polarisation profiles can be highly complex, and although the observed position angles often do not obey the rotating vector model, we present several examples of those that do. We speculate that the emission heights of MSPs are a substantial fraction of the light cylinder radius in order to explain broad emission profiles, which then naturally leads to a large number of cases where emission from both poles is observed.

79 ASTRONOMY AND ASTROPHYSICS↗