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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Straintronics with single-layer MoS 2 : A quantum Monte Carlo study

Using state-of-the-art quantum Monte Carlo (QMC) methods, we study straintronic properties of a single MoS 2 monolayer. 2D MoS 2 is a quintessential straintronic material for which many experiments have been performed. First, we determine the equilibrium atomic structure which is not known experimentally and is strictly needed to correctly determine the straintronic properties. That enables us to precisely analyze the quasiparticle band gaps for any applied biaxial strain, which we describe by a bivariate paraboloid function of lattice constant and internal structural parameter. Using the fixed-node QMC calculations fitted by analytical formulas, we localize the following excited state crossings between the direct, K → K , and indirect Γ → X and K → K /2 excitations. Based on this highly accurate many-body treatment, we predict a gauge factor of 136 meV/% for the K → K transition and a fairly narrow window of ≈ 2.8 % from compressive to mildly tensile strains, accounting for only ≈ 0.3 eV band gap change maintaining the direct character of the gap. Consequently, we suggest that, compared to other 2D materials, such as phosphorene, there is only a limited straintronic tuneability in this material often studied for its straintronic properties. QMC results are compared to results of standard DFT modeling, which reveal insights into the corresponding inaccuracies and therefore open a window for educated use of rapid DFT approaches. Published by the American Physical Society 2024

Huang, Y.↗
NASA NTRS1991

Atomic oxygen stimulated outgassing

The passive Long Duration Exposure Facility (LDEF) Experiment A0034, Atomic Oxygen Simulated Outgassing, consisted of two identical one-sixth tray modules, exposing selected thermal control coatings to atomic oxygen and the combined space environment on the leading edge and, for reference, to the relative wake environment on the trailing edge. Optical mirrors were included adjacent to the thermal coatings for deposition of outgassing products. Ultraviolet grade windows and metal covers were provided for additional assessment of the effects of the various environmental factors. Preliminary results indicate that orbital atomic oxygen is both a degrading and a optically restorative factor in the thermo-optical properties of selected thermal coatings. There is evidence of more severe optical degradation on collector mirrors adjacent to coatings that were exposed to the RAM-impinging atomic oxygen. This evidence of atomic oxygen stimulated outgassing is discussed in relation to alternative factors that could affect degradation. The general effects of the space environment on the experiment hardware as well as the specimens are discussed.

Linton, Roger C.↗
DOE OSTI2020

Facilitating hydrogen atom migration via a dense phase on palladium islands to a surrounding silver surface

Significance The energy efficiency of catalytic processes hinges on achieving high selectivity and activity; bimetallic catalysts have potential to increase both by exploiting different chemical properties of the components. Transport of intermediates between the two metals, for example, transport of hydrogen atoms for selective hydrogenation, is required to capitalize on this bifunctionality. A mechanism for the migration of hydrogen atoms to silver from palladium is demonstrated here. Dihydrogen first dissociates on palladium, then forms a dense hydrogen phase on the palladium island. The dense phase includes weakly bound hydrogen atoms that are nearly isoenergetic with hydrogen on silver, rendering migration nearly energy neutral. The efficiency for hydrogen migration across the palladium−silver is maximized for small ensembles of palladium atoms.

O’Connor, Christopher R.↗
NASA NTRS1984

Analysis of thermoelectric properties of high-temperature complex alloys of nickel-base, iron-base and cobalt-base groups

The thermoelectric properties alloys of the nickel-base, iron-base, and cobalt-base groups containing from 1% to 25% 106 chromium were compared and correlated with the following material characteristics: atomic percent of the principle alloy constituent; ratio of concentration of two constituents; alloy physical property (electrical resistivity); alloy phase structure (percent precipitate or percent hardener content); alloy electronic structure (electron concentration). For solid-solution-type alloys the most consistent correlation was obtained with electron concentration, for precipitation-hardenable alloys of the nickel-base superalloy group, the thermoelectric potential correlated with hardener content in the alloy structure. For solid-solution-type alloys, no problems were found with thermoelectric stability to 1000; for precipitation-hardenable alloys, thermoelectric stability was dependent on phase stability. The effects of the compositional range of alloy constituents on temperature measurement uncertainty are discussed.

Holanda, R.↗
DOE OSTI2020

Structure and properties of densified silica glass: characterizing the order within disorder

The broken symmetry in the atomic-scale ordering of glassy versus crystalline solids leads to a daunting challenge to provide suitable metrics for describing the order within disorder, especially on length scales beyond the nearest neighbor that are characterized by rich structural complexity. Here, we address this challenge for silica, a canonical network-forming glass, by using hot versus cold compression to (i) systematically increase the structural ordering after densification and (ii) prepare two glasses with the same high-density but contrasting structures. The structure was measured by high-energy X-ray and neutron diffraction, and atomistic models were generated that reproduce the experimental results. The vibrational and thermodynamic properties of the glasses were probed by using inelastic neutron scattering and calorimetry, respectively. Traditional measures of amorphous structures show relatively subtle changes upon compacting the glass. The method of persistent homology identifies, however, distinct features in the network topology that change as the initially open structure of the glass is collapsed. The results for the same high-density glasses show that the nature of structural disorder does impact the heat capacity and boson peak in the low-frequency dynamical spectra. Densification is discussed in terms of the loss of locally favored tetrahedral structures comprising oxygen-decorated SiSi 4<:sub> tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhanced Thermal Stability of Conductive Mercury Telluride Colloidal Quantum Dot Thin Films Using Atomic Layer Deposition

Colloidal quantum dots (CQDs) are valuable for their potential applications in optoelectronic devices. However, they are susceptible to thermal degradation during processing and while in use. Mitigating thermally induced sintering, which leads to absorption spectrum broadening and undesirable changes to thin film electrical properties, is necessary for the reliable design and manufacture of CQD-based optoelectronics. Here, low-temperature metal–oxide atomic layer deposition (ALD) was investigated as a method for mitigating sintering while preserving the optoelectronic properties of mercury telluride (HgTe) CQD films. ALD-coated films are subjected to temperatures up to 160 °C for up to 5 h and alumina (Al 2 O 3 ) is found to be most effective at preserving the optical properties, demonstrating the feasibility of metal–oxide in-filling to protect against sintering. HgTe CQD film electrical properties were investigated before and after alumina ALD in-filling, which was found to increase the p-type doping and hole mobility of the films. The magnitude of these effects depended on the conditions used to prepare the HgTe CQDs. With further investigation into the interaction effects of CQD and ALD process factors, these results may be used to guide the design of CQD–ALD materials for their practical integration into useful optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A spherical crystal diffraction imager for Sandia’s Z Pulsed Power Facility

Sandia’s Z Pulsed Power Facility is able to dynamically compress matter to extreme states with exceptional uniformity, duration, and size, which are ideal for investigating fundamental material properties of high energy density conditions. X-ray diffraction (XRD) is a key atomic scale probe since it provides direct observation of the compression and strain of the crystal lattice and is used to detect, identify, and quantify phase transitions. Because of the destructive nature of Z-Dynamic Material Property (DMP) experiments and low signal vs background emission levels of XRD, it is very challenging to detect a diffraction signal close to the Z-DMP load and to recover the data. We have developed a new Spherical Crystal Diffraction Imager (SCDI) diagnostic to relay and image the diffracted x-ray pattern away from the load debris field. The SCDI diagnostic utilizes the Z-Beamlet laser to generate 6.2-keV Mn–He α x rays to probe a shock-compressed material on the Z-DMP load. Finally, a spherically bent crystal composed of highly oriented pyrolytic graphite is used to collect and focus the diffracted x rays into a 1-in. thick tungsten housing, where an image plate is used to record the data.

47 OTHER INSTRUMENTATION↗
NASA NTRS1990

Spray characterization and turbulence properties in an isothermal spray with swirl

In the present experimental study of the effects of swirl on the dynamic behavior of drops and on the velocity and turbulence fields of an isothermal spray, using a two-component phase Doppler particle analyzer, mean velocity and turbulence properties were obtained for the gas phase. Large differences are noted in the spatial distribution of the drops over the spray's size, velocity, and number density, when the spray in coflowing air is compared with the atomizer spraying into the swirling flow field with the same axial velocity. The turbulence properties of the swirling flow exhibit significant influence on the dynamic behavior of the drops.

Brena De La Rosa, A.↗
NASA NTRS1985

The structure of ion plated films in relation to coating properties

Ion plating is an ion assisted or glow discharge deposition technique, where ions or energetic atoms transfer energy, momentum and charge to the substrate and the growing film in a manner which can be controlled to favorably modify surface, subsurface chemistry, and microstructure. The glow discharge energizing effects from the initial nucleation stages to the final film growth are discussed. As a result, adherence, coherence, internal stresses, density and morphology of the coatings are significantly improved, over the conventional (nonion-assisted) techniques which in turn favorably affect the surface initiated failures caused by friction, wear, erosion, corrosion and fatigue. Ion plated films because of their graded coating/substrate interface, fine, uniform, densely packed film structure also induce a surface strengthening effect which improved the mechanical properties such as yield, tensile strength and fatigue life. Since a uniform, continuous film can be obtained at lower nominal film thickness, this effect is of great importance in solid film lubrication and in corrosion protection.

Spalvins, T.↗
DOE OSTI2021

Effect of substrate tilt on sputter-deposited AuTa films

Gold-tantalum alloy films are of interest for biomedical and magnetically-assisted inertial confinement fusion applications. However, growth mechanisms of such Au-Ta alloy films are not well understood. Here, we systematically study the effect of substrate tilt on properties of films deposited by direct current magnetron sputtering from a AuTa alloy target. Experimental data is correlated with distributions of landing energies and incident angles of sputtered and backscattered species calculated by Monte Carlo simulations of ballistic collisions and gas phase atomic transport. Results reveal that the deposition rate and film density monotonically decrease with increasing substrate tilt. Properties are similar for films with a tilt of 40° and below: films are amorphous, with an average compressive stress of 0.5 GPa, a density of 16 g/cm 3 , and electrical resistivity of 200 μΩ cm. The critical substrate tilt angle for the onset of porosity, a transition to a reduced stress state, and an increase in electrical resistivity lies between 40 and 60°. Based on Monte Carlo simulations, these changes in film properties are correlated with an increase in the average impact angle of the ballistic component of atomic flux. Implications of these results to deposition onto non-planar substrates are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Summary of Previous Mechanical Test Data on ODS Alloys 14YWT and OFRAC up to 1000ºC

The Nanostructured Ferritic Alloys (NFA) 14YWT and OFRAC were developed for future fission and fusion nuclear energy reactors requiring high-temperature mechanical properties that are tolerant to extreme neutron irradiation environments. The NFA contain a high concentration of Ti-, Y- and O-enriched nanoclusters (NC) and ultra-fine grains to achieve high temperature strength and creep properties and high sink strength for trapping irradiation induced point defects to minimize hardening and swelling and transmutated He atoms to form intragranular nano-size bubbles that prevent formation of coarse bubbles on grain boundaries that cause embrittlement. The mechanical properties of 14YWT and OFRAC have been acquired from tensile and creep tests conducted in the past at Oak Ridge National Laboratory. The development of 14YWT started in 2000, resulting in the production of numerous heats. Tensile properties were obtained from eleven heats of 14YWT from room temperature to 800ºC. Tensile data for the SM10 heat of 14YWT was extended to 1,000ºC. Initial development of OFRAC occurred in 2016. Tensile tests conducted from room temperature to 800ºC revealed similar properties of OFRAC with those obtained from the newer generation of 14YWT heats. The creep properties of 14YWT-SM10 evaluated using constant stress tensile and load time-to-failure tests at 800ºC showed low minimum creep rates with stresses of 200 and 100 MPa. The single time-to-failure test of 14YWT-SM10 at 800ºC and 100 MPa was terminated after 20,357 hours with no specimen failure and a low creep strain of ~0.24 %. The creep properties of OFRAC determined from strain-rate jump tests at were similar those of 14YWT-SM10. The stress exponent for 14YWT and OFRAC at 800ºC are similar and are consistent with threshold stress behavior. Since both 14YWT and OFRAC are candidates for fuel cladding in future fast reactors, several fabrication studies were recently conducted and have successfully demonstrated that thin wall tubes can be fabricated from 14YWT and OFRAC by cold pilger rolling and high precision tube rolling. The high temperature mechanical properties and feasibility of fabricating thin wall tubes make 14YWT and OFRAC candidates for application as heat pipes in advanced micro-reactors. The purpose of this report is to summarize the previously obtained tensile and creep data at temperatures up to 1000ºC for NFA 14YWT and OFRAC that have been acquired over the past 20 years at ORNL.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Dissecting Nearby Galaxies with piXedfit. I. Spatially Resolved Properties of Stars, Dust, and Gas as Revealed by Panchromatic SED Fitting

We study spatially resolved properties (on spatial scales of ~1–2 kpc out to at least 3 effective radii) of the stars, dust, and gas in 10 nearby spiral galaxies. The properties of the stellar population and dust are derived by fitting the spatially resolved spectral energy distribution (SED) with more than 20 photometric bands ranging from far-ultraviolet to far-infrared. Our newly developed software piXedfit performs point-spread function matching of images, pixel binning, and models the stellar light, dust attenuation, dust emission, and emission from a dusty torus heated by an active galactic nucleus simultaneously through the energy-balance approach. With this self-consistent analysis, we present the spatially resolved version of the IRX–βrelation, finding that it is consistent with the relationship from the integrated photometry. We show that the old stellar populations contribute to the dust heating, which causes an overestimation of the star formation rate (SFR) derived from the total ultraviolet and infrared luminosities on kiloparsec scales. With archival high-resolution maps of atomic and molecular gas, we study the radial variation of the properties of the stellar populations (including stellar mass, age, metallicity, and SFR), dust (including dust mass, dust temperature, and abundance of polycyclic aromatic hydrocarbon), and gas, as well as dust-to-stellar mass and dust-to-gas mass ratios. We observe a depletion of the molecular gas mass fraction in the central region of the majority of the galaxies, suggesting that the lack of available fuel is an important factor in suppressing the specific SFR at the center.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

First-principles calculation of lattice distortions in four single phase high entropy alloys with experimental validation

Exceptional properties of high entropy alloys (HEAs) are attributed to the disordered random solid solution of multiple alloying elements. Despite numerous studies, the fundamental understanding at the electronic and atomic levels is still missing. We report a comparative study of four fcc HEAs of NiFeCoCr and NiFeCoCrX (X = Mn, Cu, or Pd) based on ab initio calculations using large supercells with 500 atoms in equal composition. After fully optimizing their structures using the VASP package, their electronic structure, interatomic bonding, partial charge distribution, and mechanical properties are calculated and compared, revealing the intricate interdependence among them. A novel parameter based on the quantum mechanical metric for internal cohesion, the total bond order density (TBOD), is used to interpret the calculated properties. The highest TBOD is found in Cantor alloy NiFeCoCrMn but lower in NiFeCoCrPd. The atomic radii vary depending on their local chemical environment. The resulting lattice distortions is validated experimentally in NiFeCoCrMn and NiFeCoCrPd. Moreover, modeling of Cu and Pd clustering in the supercell shows they have lower total energy in agreement with the observation of Cu-enhanced nano-participates in NiFeCoCrCu and Pd-induced concentration wave in NiFeCoCrPd HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Experimentally informed structure optimization of amorphous TiO 2 films grown by atomic layer deposition

Amorphous titanium dioxide TiO 2 (a-TiO 2 ) has been widely studied, particularly as a protective coating layer on semiconductors to prevent corrosion and promote electron–hole conduction in photoelectrochemical reactions. The stability and longevity of a-TiO 2 is strongly affected by the thickness and structural heterogeneity, implying that understanding the structure properties of a-TiO 2 is crucial for improving the performance. This study characterized the structural and electronic properties of a-TiO 2 thin films (~17 nm) grown on Si by atomic layer deposition (ALD). Fluctuation spectra V(k) and angular correlation functions were determined with 4-dimensional scanning transmission electron microscopy (4D-STEM), which revealed the distinctive medium-range ordering in the a-TiO 2 film. A realistic atomic model of a-TiO 2 was established guided by the medium-range ordering and the previously reported short-range ordering of a-TiO 2 film, as well as the interatomic potential. The structure was optimized by the StructOpt code using a genetic algorithm that simultaneously minimizes energy and maximizes the match to experimental short- and medium-range ordering. The StructOpt a-TiO 2 model presents improved agreements with the medium-range ordering and the k-space location of the dominant 2-fold angular correlations compared with a traditional melt-quenched model. The electronic structure of the StructOpt a-TiO 2 model was studied by ab initio calculations and compared to the crystalline phases and experimental results. Finally, this work uncovered the medium-range ordering in a-TiO 2 thin films and provided a realistic a-TiO 2 structure model for further investigation of structure–property relationships and materials design. In addition, the improved multi-objective optimization package StructOpt was provided for structure determination of complex materials guided by experiments and simulations.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Collision integrals and high temperature transport properties for N-N, O-O, and N-O

Accurate collision integrals are reported for the interactions of N(4 S 0) + N(4 S 0), O(3 P), and N(4 S 0) + O(3 P). These are computed from a semiclassical formulation of the scattering using the best available representations of all of the potential energy curves needed to describe the collisions. Experimental RKR curves and other accurate measured data are used where available; the results of accurate ab initio electronic structure calculations are used to determine the remaining potential curves. The high-lying states are found to give the largest contributions to the collision cross sections. The nine collision integrals, needed to determine transport properties to second order, are tabulated for translational temperatures in the range 250 K to 100,000 K. These results are intended to reduce the uncertainty in future predictions of the transport properties of nonequilibrium air, particularly at high temperatures. The viscosity, thermal conductivity, diffusion coefficient, and thermal diffusion factor for a gas composed of nitrogen and oxygen atoms in thermal equilibrium are calculated. It was found that the second order contribution to the transport properties is small. Graphs of these transport properties for various mixture ratios are presented for temperatures in the range 5000 to 15000 K.

Levin, E.↗
DOE OSTI2023

Self-consistent and detailed opacities from a non-equilibrium average-atom model

Modern density functional theory (DFT) is a powerful tool for accurately predicting self-consistent material properties such as equations of state, transport coefficients and opacities in high energy density plasmas, but it is generally restricted to conditions of local thermodynamic equilibrium (LTE) and produces only averaged electronic states instead of detailed configurations. We propose a simple modification to the bound-state occupation factor of a DFT-based average-atom model that captures essential non-LTE effects in plasmas—including autoionization and dielectronic recombination—thus extending DFT-based models to new regimes. Finally, we then expand the self-consistent electronic orbitals of the non-LTE DFT-AA model to generate multi-configuration electronic structure and detailed opacity spectra. This article is part of the theme issue ‘Dynamic and transient processes in warm dense matter’.

36 MATERIALS SCIENCE↗
DOE OSTI2023

From Stoner to local moment magnetism in atomically thin Cr2Te3

Abstract The field of two-dimensional (2D) ferromagnetism has been proliferating over the past few years, with ongoing interests in basic science and potential applications in spintronic technology. However, a high-resolution spectroscopic study of the 2D ferromagnet is still lacking due to the small size and air sensitivity of the exfoliated nanoflakes. Here, we report a thickness-dependent ferromagnetism in epitaxially grown Cr 2 Te 3 thin films and investigate the evolution of the underlying electronic structure by synergistic angle-resolved photoemission spectroscopy, scanning tunneling microscopy, x-ray absorption spectroscopy, and first-principle calculations. A conspicuous ferromagnetic transition from Stoner to Heisenberg-type is directly observed in the atomically thin limit, indicating that dimensionality is a powerful tuning knob to manipulate the novel properties of 2D magnetism. Monolayer Cr 2 Te 3 retains robust ferromagnetism, but with a suppressed Curie temperature, due to the drastic drop in the density of states near the Fermi level. Our results establish atomically thin Cr 2 Te 3 as an excellent platform to explore the dual nature of localized and itinerant ferromagnetism in 2D magnets.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of layer thickness on structural, morphological and superconducting properties of Nb 3 Sn films fabricated by multilayer sequential sputtering

Superconducting Nb3Sn films can be synthesized by controlling atomic concentration of Sn. Multilayer sequential sputtering of Nb and Sn thin films followed by high temperature annealing is considered as a method to fabricate Nb3Sn films where Sn composition of deposited films can be controlled by controlling the thickness of alternating Nb and Sn layers. We report on the structural, morphological and superconducting properties of Nb3Sn films fabricated by multilayer sequential sputtering of Nb and Sn films on sapphire substrates with ex-situ annealing at 950 °C for 3 h. We have investigated the effect of Nb and Sn layer thickness on the properties of Nb3Sn films. The thicknesses of Nb and Sn layers were varied in two ways: (1) varied Nb:Sn thickness ratio (1:1, 2:1, 3:1, 4:1), and (2) varied layer thickness of both Nb and Sn layers, while keeping constant Nb:Sn thickness ratio of 2:1. The crystal structure, surface morphology, topography, and film composition were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), atomic force microscopy (AFM), and energy dispersive X-ray spectroscopy (EDS) respectively. The results showed Sn loss from the surface due to evaporation during annealing. Superconducting Nb3Sn films of critical temperature up to 17.93 K have been achieved.

Sayeed, M. N.↗