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DOE OSTI2021

Vacancy defect control of colossal thermopower in FeSb2

Abstract Iron diantimonide is a material with the highest known thermoelectric power. By combining scanning transmission electron microscopic study with electronic transport neutron, X-ray scattering, and first principle calculation, we identify atomic defects that control colossal thermopower magnitude and nanoprecipitate clusters with Sb vacancy ordering, which induce additional phonon scattering and substantially reduce thermal conductivity. Defects are found to cause rather weak but important monoclinic distortion of the unit cell P n n m → P m . The absence of Sb along [010] for high defect concentration forms conducting path due to Fe d orbital overlap. The connection between atomic defect anisotropy and colossal thermopower in FeSb 2 paves the way for the understanding and tailoring of giant thermopower in related materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

A new magnesium sheet alloy with high tensile properties and room-temperature formability

Lightweight sheet alloys with superior mechanical performance such as high strength, ductility and formability at room temperature (RT) are desirable for high volume automotive applications. However, ductility or formability of metallic alloys at RT are generally inversely related to strength, thereby making it difficult to optimize all three simultaneously. Here we design a new magnesium sheet alloy-ZAXME11100 (Mg-1.0Zn-1.0Al-0.5Ca-0.4Mn-0.2Ce, wt. pct.) via CALPHAD (CALculation of PHAse Diagram) modeling and experimental validation. This new sheet alloy offers an excellent RT formability with a high Index Erichsen (I.E.) value of 7.8 mm in a solution-treated condition (T4), due to its weak and split basal texture and fine grain structure. The new ZAXME 11100 alloy also shows a rapid age-hardening response during post-forming artificial aging treatment at 210 °C for 1hour (T6), resulting in a significant increase of yield strength from 159 MPa (T4) to 270 MPa (T6). The excellent combination of T4 ductility (31%), T4 formability (7.8 mm) and T6 yield strength (270 MPa) in this new magnesium alloy is comparable to that of common 6xxx series aluminum sheet alloys. Thus, this new magnesium sheet alloy is highly attractive for sheet applications in automotive and other industries.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Observation of flat and weakly dispersing bands in the van der Waals semiconductor Nb 3 Br 8 with breathing kagome lattice

Niobium halides, Nb 3 ⁢X 8 (X=Cl,Br,I), which are predicted two-dimensional magnets, have recently gotten attention due to their breathing kagome geometry. Here we have studied the electronic structure of Nb 3⁢ Br 8 by using angle-resolved photoemission spectroscopy (ARPES) and first-principles calculations. ARPES results depict the presence of multiple flat and weakly dispersing bands. These bands are well explained by the theoretical calculations, which show they have Nbd character indicating their origination from the Nb atoms forming the breathing kagome plane. This van der Waals material can be easily thinned down via mechanical exfoliation to the ultrathin limit and such ultrathin samples are stable as depicted from the time-dependent Raman spectroscopy measurements at room temperature. Finally, these results demonstrate that Nb 3 ⁢Br 8 is an excellent material not only for studying breathing kagome induced flat band physics and its connection with magnetism but also for heterostructure fabrication and for practical application.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Quantum chromodynamics resolution of the ATOMKI anomaly in 4 He nuclear transitions

Observations of anomalous angular correlations in electron-positron pairs produced from excited states of 4 He, 8 Be, and 12 C nuclei have been suggested as being due to the creation and subsequent decay of a new light particle of mass ~17MeV. In this work, we investigate the possibility that the source of the observed signals is a set of new excitation channels created by the 12-quark hidden-color Fock state within the 4 He nuclear wave function dubbed the “hexadiquark.” We calculate the invariant e + ⁢ e - mass spectrum for the electromagnetic transition from a new excitation of 4 He, estimating its differential and total decay width. We find that we can fit the shape of the anomalous signal with the QCD Fock state at excitation energy E* = 17.9 ± 1MeV and a Gaussian form factor for the electromagnetic decay. We address the physical issues with the fit parameters using properties of the hexadiquark state, in particular the three weakly repulsive 6 C interactions of SU⁡(3) C between diquark pairs. Experimental tests of our model are described in detail. In light of this work, we emphasize the need for independent experimental confirmation or refutation of the ATOMKI results as well as dedicated experiments to search for the proposed new excitations of 4 He and other a-cluster nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1987

The diffuse interstellar features at 5780 and 5797 A in star-formation regions

Substantially reddened stars on the Rho Oph and T Cha clouds, as well as individual hot stars associated with nebulosity in the 5780, 5797 A diffuse interstellar line region, have been observed. 5780 A is found to be generally weak, except in Z CMa and stars SR 3 and SR 5 in the Rho Oph cloud. The line at 5797 A is weak relative to 5780 A in all of the program stars. The suggestion by others that 5780 and 5797 A are due to different sources is confirmed. Finally, the implications of the weakness of these bands in regions of high gas and dust density, as well as an enhanced radiation field due to the presence of recently formed stars, are discussed.

Wallerstein, George↗

NASA NTRS1989

Photospheres of hot stars. III - Luminosity effects at spectral type 09.5

Hydrogen and helium line profiles with high signal-to-noise ratios were obtained for four stars of spectral type 09.5 (Alpha Cam, Xi Ori A, Delta Ori A,AE Aur) that form a sequence in luminosity: Ia, Ib, II, V. The basic stellar parameters of these stars are determined by fitting the observed line profiles of weak photospheric absorption lines with profiles from models which include the effect of radiation scattered back onto the photosphere from their stellar winds, an effect referred to as wind blanketing. For these stars, the inclusion of wind blanketing is significant only for the most luminous star, Alpha Cam, for which the effective temperature was shifted about -2000 K relative to an unblanketed model.

Voels, Stephen A.↗

NASA NTRS1981

Triaxial Fabrics

Gentax Corporation's triaxal fabrics are woven from three separate yarn sets whose intersections form equilateral triangles. This type of weave, derived from space shuttle pressure suits, assures practically equal strength in every direction; has essentially no bias, or weak dimension offering greater resistance to tear and shear along with significant weight reduction. Applications of the Triax line include inflatable equipment, life vests, aircraft evacuation slides, helicopter flotation devices, tension structures, safety clothing and sailcloth for boats. Ability to accept compound curvatures with no distortion of the weave configuration makes it useful in manufacturing molded composites.

Source record↗

NASA NTRS2010

The Application of Modeling and Simulation in Capacity Management within the ITIL Framework

Tightly integrating modeling and simulation techniques into Information Technology Infrastructure Library (ITIL) practices can be one of the driving factors behind a successful and cost-effective capacity management effort for any Information Technology (IT) system. ITIL is a best practices framework for managing IT infrastructure, development and operations. Translating ITIL theory into operational reality can be a challenge. This paper aims to highlight how to best integrate modeling and simulation into an ITIL implementation. For cases where the project team initially has difficulty gaining consensus on investing in modeling and simulation resources, a clear definition for M&S implementation into the ITIL framework, specifically its role in supporting Capacity Management, is critical to gaining the support required to garner these resources. This implementation should also help to clearly define M&S support to the overall system mission. This paper will describe the development of an integrated modeling approach and how best to tie M&S to definitive goals for evaluating system capacity and performance requirements. Specifically the paper will discuss best practices for implementing modeling and simulation into ITIL. These practices hinge on implementing integrated M&S methods that 1) encompass at least two or more predictive modeling techniques, 2) complement each one's respective strengths and weaknesses to support the validation of predicted results, and 3) are tied to the system's performance and workload monitoring efforts. How to structure two forms of modeling: statistical and simUlation in the development of "As Is" and "To Be" efforts will be used to exemplify the integrated M&S methods. The paper will show how these methods can better support the project's overall capacity management efforts.

Rahmani, Sonya↗

NASA NTRS2014

Three-Dimensional MHD Simulation of FTEs Produced by Merging at an Isolated Point in a Sheared Magnetic Field Configuration

We present predictions for the evolution of FTEs generated by localized bursts of reconnection on a planar magnetopause that separates a magnetosheath region of high densities and weak magnetic field from a magnetospheric region of low densities and strong magnetic field. The magnetic fields present a shear angle of 105 degrees. Reconnection forms a pair of FTEs each crossing the magnetopause in the field reversal region and bulging into the magnetosphere and magnetosheath. At their initial stage they can be characterized as flux tubes since the newly reconnected magnetic field lines are not twisted. Reconnection launches Alfvenic perturbations that propagate along the FTEs generating high-speed jets, which move the pair of FTEs in opposite directions. As the FTE moves, it displaces the ambient magnetic field and plasma producing bipolar magnetic field and plasma velocity signatures normal to the nominal magnetopause in the regions surrounding the FTE. The combination of the ambient plasma with the FTE flows generates a vortical velocity pattern around the reconnected field lines. During its evolution the FTE evolves to a flux rope configuration due to the twist of the magnetic field lines. The alfvenic perturbations propagate faster along the part of the FTE bulging into the magnetosphere than in the magnetosheath, and due to the differences between the plasma and magnetic field properties the perturbations have slightly different signatures in the two regions. As a consequence, the FTEs have different signatures depending on whether the satellite encounters the part bulging into the magnetosphere or into the magnetosheath.

magnetopause↗

DOE OSTI2020

ePROJECT BUILDER: PROMOTING WIDER ADOPTION OF ENERGY SAVINGS PERFORMANCE CONTRACTS THROUGH STANDARDIZATION AND TRANSPARENCY

The United States Federal Government has been conducting guaranteed savings energy savings performance contracts for over 20 years and now relies on ESPC for the majority of its energy efficiency work. Along with a related financed project type, these deals resulted in $4.2 billion of project investment in the five years ending in 2016, a pace that has even accelerated since. Measurement and verification (M&V) on the projects is the key to assuring savings realization and persistence. Perceived as a weakness or burdensome added cost in the early years of the program, M&V has become a strength. All energy conservation measures (ECMs) have some form of measurement – defined as a measured baseline establishment followed by at least one measurement of the main energy-saving parameter taken in the performance period for each ECM. The government’s in-house energy consulting office, the Federal Energy Management Program (FEMP), now recommends measurement of these “Option A” M&V ECMs throughout the contract term, usually annually. Moreover, a significantly higher percentage of projects are now characterized by more ambitious M&V, including Option B (all parameter measurement) for most generation (including renewable) and some efficiency measures, and more frequent Option C (whole facility utility bill analysis) for “deep retrofit” projects with multiple, interactive ECMs. Coincident with this progress in M&V has been a much greater embracing of ESPC by the federal agencies, resulting in the enormous rate of projects now executed. This paper traces the evolution of M&V in federal ESPC and argues that the heightened credibility of the savings has contributed significantly to the procurement vehicle’s long-term viability. This focus on savings integrity via M&V has been learned over two decades for U.S. federal ESPC, but countries with developing ESPC markets would be wise to emphasize it as their markets emerge, allowing them to avoid some of the “growing pains” experienced in the U.S.

Earni, Shankar↗

DOE OSTI2020

M&V in ESPC: The U.S. Federal Experience and Implications for Developing ESPC Markets

Coleman, Philip↗

DOE OSTI2020

M&V in ESPC: The U.S. Federal Experience and Implications for Developing ESPC Markets

The United States Federal Government has been conducting guaranteed savings energy savings performance contracts for over 20 years and now relies on ESPC for the majority of its energy efficiency work. Along with a related financed project type, these deals resulted in $4.2 billion of project investment in the five years ending in 2016, a pace that has even accelerated since.Measurement and verification (M&V) on the projects is the key to assuring savings realization and persistence. Perceived as a weakness or burdensome added cost in the early years of the program, M&V has become a strength. All energy conservation measures (ECMs) have some form of measurement – defined as a measured baseline establishment followed by at least one measurement of the main energy-saving parameter for a given ECM taken in the performance period. The government’s in-house energy consulting office, the Federal Energy Management Program (FEMP), now recommends measurement of these “Option A” M&V ECMs throughout the contract term, usually annually. Moreover, a significantly higher percentage of projects are now characterized by more ambitious M&V, including Option B (all parameter measurement) for most generation (including renewable) and some efficiency measures, and more frequent Option C (whole facility utility bill analysis) for “deep retrofit” projects with multiple, interactive ECMs. Coincident with this progress in M&V has been a much greater embracing of ESPC by the federal agencies, resulting in the enormous rate of projects now executed. This paper traces the evolution of M&V in federal ESPC and argues that the heightened credibility of the estimated (and guaranteed) savings has contributed significantly to the procurement vehicle’s long-term viability. This focus on savings integrity via M&V has been learned over two decades for U.S. federal ESPC, but countries with developing ESPC markets would be wise to emphasize it as their markets emerge, allowing them to avoid some of the “growing pains” experienced in the U.S.

Coleman, Philip↗

DOE OSTI2023

Superconducting bilayers of two-dimensional materials with integrated Josephson junctions

Josephson junctions (JJ) based on bilayers of azimuthally misaligned two-dimensional materials having superconducting states are provided. Also provided are electronic devices and circuits incorporating the JJs as active components and methods of using the electronic devices and circuits. The JJs are formed from bilayers composed of azimuthally misaligned two-dimensional materials having a first superconducting segment and a second superconducting segment separated by a weak-link region that is integrated into the bilayer.

Lagally, Max G.↗

NASA NTRS2024

Direct Numerical Simulation of Smooth-Body Flow Separation Around a Ramp

Spanwise-periodic computation of a turbulent flow past a two-dimensional smooth ramp geometry is performed in the form of a direct numerical simulation. The Reynolds number based on the ramp height is about 147,000. A straight section that precedes the smooth ramp allows the incoming turbulent boundary layer to grow under a weak favorable pressure gradient. The boundary layer introduced at the domain inlet has a momentum-thickness based Reynolds number of 2000. The turbulent boundary layer nearing the ramp first interacts with a relatively stronger favorable pressure gradient, followed by a strong adverse pressure gradient. Consequently, the boundary layer experiences a modest acceleration before decelerating and separating. Analysis of the data over this region hints at the formation of an internal layer beneath the accelerated boundary layer. The analysis also reveals that this internal layer forms the origin of the free shear layer that emerges in the deceleration region and separates. The streamwise extent of the separated region is comparable to the ramp length, while the viscous layer thickness near reattachment is about the same as the ramp height; hence, the boundary layer undergoing separation and subsequent reattachment in the present configuration experiences its thickness being amplified by about tenfold. The reattached flow continues to develop further under a diminishing pressure gradient in the recovery region in a similar fashion to a zero pressure gradient turbulent boundary layer.

Turbulence↗

NASA NTRS2001

Environmental Characteristics of Convective Systems During TRMM-LBA

In this paper, data collected from 51 days of continual upper atmospheric soundings and TOGA radar at ABRACOS Hill during the TRMM-LBA experiment are used to describe the mean thermodynamic and kinematic airmass properties of wet season convection over Rondonia, Brazil. Distinct multi-day easterly and westerly lower tropospheric wind regimes occurred during the campaign with contrasting airmass characteristics. Westerly wind periods featured modest CAPE (1000 J/kg), moist conditions (>90% RH) extending through 700 mb and shallow (900 mb) speed shear on the order of 10(exp -4)/s. This combination of characteristics promoted convective systems that featured a relatively large fraction of stratiform rainfall and weak convection nearly devoid of lightning. The environment is very similar to the general airmass conditions experienced during the Darwin, Australia monsoon convective regime. In contrast, easterly regime convective systems were more strongly electrified and featured larger convective rain rates and reduced stratiform rainfall fraction. These systems formed in an environment with significantly larger CAPE (1500 J/kg), drier lower and middle level humidities (< 80% RH) and a wind shear layer that was both stronger (10(exp -3)/s) and deeper (700 mb). The larger CAPE resulted from strong insolation under relatively cloud-free skies (owing to reduced column humidity) and was also weakly capped in the lowest 1-2 km, thus contributing to a more explosive growth of convection. The time series of low- and mid-level averaged humidity exhibited marked variability between westerly and easterly regimes and was characterized by low frequency (i.e., multi-day to weekly) oscillations. The synoptic scale origins of these moisture fluctuations are examined, which include the effects of variable low-level airmass trajectories and upper-level, westward migrating cyclonic vortices. The results reported herein provide an environmental context for ongoing dual Doppler analyses and numerical modeling case studies of individual TRMM-LBA convective systems.

Halverson, Jeffrey B.↗

DOE OSTI2025

Mechanistic study of a CO-free pathway in the methanol oxidation reaction over oxygen vacancies in NiOOH

The methanol oxidation reaction is a key reaction in direct methanol fuel cells. Prior research indicates that if oxygen vacancies in NiOOH serve as the active sites, the methanol oxidation mainly proceeds through the formate-involving pathway, which is a CO-free pathway, distinct from the conventional path over transition metal catalysts, though the fundamental reason for this suppressed CO formation is unclear. Herein, we report density functional theory calculations, through which we uncover the underlying reasons for this alternate path of methanol oxidation over the oxygen vacancies in NiOOH. We find that the existence of oxygen vacancies in NiOOH affects the adsorption configuration of adsorbates and that the interfacial charge transfer is minimal for CHO and CO intermediates. In addition, CHO, a key intermediate to form CO, adsorbs at the oxygen vacancy through the oxygen atom, leading to low stability due to the incomplete valence saturation of the carbon atom. This weak electronic interaction and instability effectively inhibit CHO formation and, consequently, CO formation. These insights provide valuable guidance for the development of efficient and CO-tolerant catalysts for methanol oxidation.

Ho, Thy [University of Oklahoma, Norman, OK (Unite↗

DOE OSTI2022

Molecular Dynamics Simulation and Cryo-Electron Microscopy Investigation of AOT Surfactant Structure at the Hydrated Mica Surface

Structural properties of the anionic surfactant dioctyl sodium sulfosuccinate (AOT or Aerosol-OT) adsorbed on the mica surface were investigated by molecular dynamics simulation, including the effect of surface loading in the presence of monovalent and divalent cations. The simulations confirmed recent neutron reflectivity experiments that revealed the binding of anionic surfactant to the negatively charged surface via adsorbed cations. At low loading, cylindrical micelles formed on the surface, with sulfate head groups bound to the surface by water molecules or adsorbed cations. Cation bridging was observed in the presence of weakly hydrating monovalent cations, while sulfate groups interacted with strongly hydrating divalent cations through water bridges. The adsorbed micelle structure was confirmed experimentally with cryogenic electronic microscopy, which revealed micelles approximately 2 nm in diameter at the basal surface. At higher AOT loading, the simulations reveal adsorbed bilayers with similar surface binding mechanisms. Adsorbed micelles were slightly thicker (2.2–3.0 nm) than the corresponding bilayers (2.0–2.4 nm). Upon heating the low loading systems from 300 K to 350 K, the adsorbed micelles transformed to a more planar configuration resembling bilayers. The driving force for this transition is an increase in the number of sulfate head groups interacting directly with adsorbed cations.

58 GEOSCIENCES↗

NASA NTRS1989

A computationally efficient modelling of laminar separation bubbles

The goal is to accurately predict the characteristics of the laminar separation bubble and its effects on airfoil performance. Toward this end, a computational model of the separation bubble was developed and incorporated into the Eppler and Somers airfoil design and analysis program. Thus far, the focus of the research was limited to the development of a model which can accurately predict situations in which the interaction between the bubble and the inviscid velocity distribution is weak, the so-called short bubble. A summary of the research performed in the past nine months is presented. The bubble model in its present form is then described. Lastly, the performance of this model in predicting bubble characteristics is shown for a few cases.

Dini, Paolo↗