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DOE OSTI2014

Milky Way red dwarfs in the BoRG survey; galactic scale-height and the distribution of dwarf stars in WFC3 imaging

We present a tally of Milky Way late-type dwarf stars in 68 Wide Field Camera 3 (WFC3) pure-parallel fields (227 arcmin{sup 2}) from the Brightest of Reionizing Galaxies survey for high-redshift galaxies. Using spectroscopically identified M-dwarfs in two public surveys, the Cosmic Assembly Near-IR Deep Extragalactic Legacy Survey and the Early Release Science mosaics, we identify a morphological selection criterion using the half-light radius (r {sub 50}), a near-infrared J – H, G – J color region where M-dwarfs are found, and a V – J relation with M-dwarf subtype. We apply this morphological selection of stellar objects, color-color selection of M-dwarfs, and optical-near-infrared color subtyping to compile a catalog of 274 M-dwarfs belonging to the disk of the Milky Way with a limiting magnitude of m {sub F125W} < 24(AB). Based on the M-dwarf statistics, we conclude that (1) the previously identified north-south discrepancy in M-dwarf numbers persists in our sample; there are more M-dwarfs in the northern fields on average than in southern ones, (2) the Milky Way's single disk scale-height for M-dwarfs is 0.3-4 kpc, depending on subtype, (3) the scale-height depends on M-dwarf subtype with early types (M0-4) high scale-height (z {sub 0} = 3-4 kpc) and later types M5 and above in the thin disk (z {sub 0} = 0.3-0.5 kpc), (4) a second component is visible in the vertical distribution, with a different, much higher scale-height in the southern fields compared to the northern ones. We report the M-dwarf component of the Sagittarius stream in one of our fields with 11 confirmed M-dwarfs, seven of which are at the stream's distance. In addition to the M-dwarf catalog, we report the discovery of 1 T-dwarfs and 30 L-dwarfs from their near-infrared colors. The dwarf scale-height and the relative low incidence in our fields of L- and T-dwarfs in these fields makes it unlikely that these stars will be interlopers in great numbers in color-selected samples of high-redshift galaxies. The relative ubiquity of M-dwarfs however will make them ideal tracers of Galactic halo substructure with EUCLID and reference stars for James Webb Space Telescope observations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2014

On the validity of collider-mass scaling for molecular rotational excitation

Rate coefficients for collisional processes such as rotational and vibrational excitation are essential inputs in many astrophysical models. When rate coefficients are unknown, they are often estimated using known values from other systems. The most common example is to use He-collider rate coefficients to estimate values for other colliders, typically H{sub 2}, using scaling arguments based on the reduced mass of the collision system. This procedure is often justified by the assumption that the inelastic cross section is independent of the collider. Here we explore the validity of this approach focusing on rotational inelastic transitions for collisions of H, para-H{sub 2}, {sup 3}He, and {sup 4}He with CO in its vibrational ground state. We compare rate coefficients obtained via explicit calculations to those deduced by standard reduced-mass scaling. Not surprisingly, inelastic cross sections and rate coefficients are found to depend sensitively on both the reduced mass and the interaction potential energy surface. We demonstrate that standard reduced-mass scaling is not valid on physical and mathematical grounds, and as a consequence, the common approach of multiplying a rate coefficient for a molecule-He collision system by the constant factor of ∼1.4 to estimate the rate coefficient for para-H{sub 2} collisions is deemed unreliable. Furthermore, we test an alternative analytic scaling approach based on the strength of the interaction potential and the reduced mass of the collision systems. Any scaling approach, however, may be problematic when low-energy resonances are present; explicit calculations or measurements of rate coefficients are to be preferred.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

STATISTICAL AND SCALING FEATURES OF FLUCTUATIONS IN THE DISSIPATION RANGE DURING A RECONNECTION EVENT

Reconnection events in space plasmas are accompanied by the occurrence of large-amplitude turbulent fluctuations of the magnetic and electric field, covering a wide range of temporal and spatial scales. Here, we study the scaling and statistical features of magnetic and electric field fluctuations below the ion-gyroperiod (i.e., in the dissipation domain) by carefully investigating the occurrence of local or global scaling features during a reconnection event studied by Eastwood et al . Our results point toward the presence of a global scale invariance, i.e., a mono-fractal nature, of fluctuations above the ion-cyclotron frequency and at spatial scales near the ion-inertial length.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Generation of scale invariant magnetic fields in bouncing universes

We consider the generation of primordial magnetic fields in a class of bouncing models when the electromagnetic action is coupled non-minimally to a scalar field that, say, drives the background evolution. For scale factors that have the power law form at very early times and non-minimal couplings which are simple powers of the scale factor, one can easily show that scale invariant spectra for the magnetic field can arise before the bounce for certain values of the indices involved. It will be interesting to examine if these power spectra retain their shape after the bounce. However, analytical solutions for the Fourier modes of the electromagnetic vector potential across the bounce are difficult to obtain. In this work, with the help of a new time variable that we introduce, which we refer to as the e-N-fold, we investigate these scenarios numerically. Imposing the initial conditions on the modes in the contracting phase, we numerically evolve the modes across the bounce and evaluate the spectra of the electric and magnetic fields at a suitable time after the bounce. As one could have intuitively expected, though the complete spectra depend on the details of the bounce, we find that, under the original conditions, scale invariant spectra of the magnetic fields do arise for wavenumbers much smaller than the scale associated with the bounce. We also show that magnetic fields which correspond to observed strengths today can be generated for specific values of the parameters. But, we find that, at the bounce, the backreaction due to the electromagnetic modes that have been generated can be significantly large calling into question the viability of the model. We briefly discuss the implications of our results.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Chiral battery, scaling laws and magnetic fields

We study the generation and evolution of magnetic field in the presence of chiral imbalance and gravitational anomaly which gives an additional contribution to the vortical current. The contribution due to gravitational anomaly is proportional to T {sup 2} which can generate seed magnetic field irrespective of plasma being chirally charged or neutral. We estimate the order of magnitude of the magnetic field to be 10{sup 30} G at T ∼ 10{sup 9} GeV, with a typical length scale of the order of 10{sup −18} cm, which is much smaller than the Hubble radius at that temperature (10{sup −8} cm). Moreover, such a system possess scaling symmetry. We show that the T {sup 2} term in the vorticity current along with scaling symmetry leads to more power transfer from lower to higher length scale as compared to only chiral anomaly without scaling symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Tree-level bispectrum in the effective field theory of large-scale structure extended to massive neutrinos

We compute the tree-level bispectrum of dark matter in the presence of massive neutrinos in the mildly non-linear regime in the context of the effective field theory of large-scale structure (EFTofLSS) . For neutrinos, whose typical free streaming wavenumber (k fs ) is longer than the non-linear scale (k NL ), we solve a Boltzmann equation coupled to the effective fluid equation for dark matter. We solve perturbatively the coupled system by expanding in powers of the neutrino density fraction (fν) and the ratio of the wavenumber of interest over the non-linear scale (k/k NL ) and add suitable counterterms to remove the dependence from short distance physics. For equilateral configurations, we find that the total-matter tree-level bispectrum is approximately 16fν times the dark matter one on short scales (k > k fs ). The largest contribution stems from the back-reaction of massive neutrinos on the dark matter growth factor. As a result, on large scales (k < k fs ) the contribution of neutrinos to the bispectrum is smaller by up to two orders of magnitude.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

On the halo-mass and radial scale dependence of the lensing is low effect

ABSTRACT The canonical Lambda cold dark matter (ΛCDM) cosmological model makes precise predictions for the clustering and lensing properties of galaxies. It has been shown that the lensing amplitude of galaxies in the Baryon Oscillation Spectroscopic Survey (BOSS) is lower than expected given their clustering properties. We present new measurements and modelling of galaxies in the BOSS LOWZ sample. We focus on the radial and stellar mass dependence of the lensing amplitude mismatch. We find an amplitude mismatch of around $35{{\ \rm per\ cent}}$ when assuming ΛCDM with Planck Cosmological Microwave Background (CMB) constraints. This offset is independent of halo mass and radial scale in the range Mhalo ∼ 1013.3−1013.9h−1 M⊙ and $r=0.1\!-\!60 \, h^{-1} \mathrm{Mpc}$ ($k \approx 0.05\!-\!20 \, h \, {\rm Mpc}^{-1}$). The observation that the offset is both mass and scale independent places important constraints on the degree to which astrophysical processes (baryonic effects, assembly bias) can fully explain the effect. This scale independence also suggests that the ‘lensing is low’ effect on small and large radial scales probably have the same physical origin. Resolutions based on new physics require a nearly uniform suppression, relative to ΛCDM predictions, of the amplitude of matter fluctuations on these scales. The possible causes of this are tightly constrained by measurements of the CMB and of the low-redshift expansion history.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Exploiting non-linear scales in galaxy–galaxy lensing and galaxy clustering: A forecast for the dark energy survey

ABSTRACT The combination of galaxy–galaxy lensing (GGL) and galaxy clustering is a powerful probe of low-redshift matter clustering, especially if it is extended to the non-linear regime. To this end, we use an N-body and halo occupation distribution (HOD) emulator method to model the redMaGiC sample of colour-selected passive galaxies in the Dark Energy Survey (DES), adding parameters that describe central galaxy incompleteness, galaxy assembly bias, and a scale-independent multiplicative lensing bias Alens. We use this emulator to forecast cosmological constraints attainable from the GGL surface density profile ΔΣ(rp) and the projected galaxy correlation function wp, gg(rp) in the final (Year 6) DES data set over scales $r_p=0.3\!-\!30.0\, h^{-1} \, \mathrm{Mpc}$. For a $3{{\ \rm per\ cent}}$ prior on Alens we forecast precisions of $1.9{{\ \rm per\ cent}}$, $2.0{{\ \rm per\ cent}}$, and $1.9{{\ \rm per\ cent}}$ on Ωm, σ8, and $S_8 \equiv \sigma _8\Omega _m^{0.5}$, marginalized over all halo occupation distribution (HOD) parameters as well as Alens. Adding scales $r_p=0.3\!-\!3.0\, h^{-1} \, \mathrm{Mpc}$ improves the S8 precision by a factor of ∼1.6 relative to a large scale ($3.0\!-\!30.0\, h^{-1} \, \mathrm{Mpc}$) analysis, equivalent to increasing the survey area by a factor of ∼2.6. Sharpening the Alens prior to $1{{\ \rm per\ cent}}$ further improves the S8 precision to $1.1{{\ \rm per\ cent}}$, and it amplifies the gain from including non-linear scales. Our emulator achieves per cent-level accuracy similar to the projected DES statistical uncertainties, demonstrating the feasibility of a fully non-linear analysis. Obtaining precise parameter constraints from multiple galaxy types and from measurements that span linear and non-linear clustering offers many opportunities for internal cross-checks, which can diagnose systematics and demonstrate the robustness of cosmological results.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Constraining accuracy of the pairwise velocities in N -body simulations using scale-free models

We present a continuation of an analysis that aims to quantify resolution of N-body simulations by exploiting large (up to N = 4096 3 ) simulations of scale-free cosmologies run using abacus. Here, we focus on radial pairwise velocities of the matter field, both by direct estimation and through the cumulative two-point correlation function (using the pair conservation equation). We find that convergence at the 1 per cent level of the mean relative pairwise velocity can be demonstrated over a range of scales, evolving from a few times the grid spacing at early times to slightly below this scale at late times. We show the analysis of two different box sizes as well as from averaging results from the smaller boxes, and compare the power of the two aforementioned estimators in constraining accuracy at each scale. Down to scales of the order of the smoothing parameter, convergence is obtained at ∼5 per cent precision, and shows a behaviour indicating asymptotic stable clustering. In conclusion, we also infer for LCDM simulations conservative estimates on the evolution of the lower cut-off to resolution (at 1 and 5 per cent precision) as a function of redshift.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

Semantic similarity between ontologies at different scales

In the past decade, existing and new knowledge and datasets has been encoded in different ontologies for semantic web and biomedical research. The size of ontologies is often very large in terms of number of concepts and relationships, which makes the analysis of ontologies and the represented knowledge graph computational and time consuming. As the ontologies of various semantic web and biomedical applications usually show explicit hierarchical structures, it is interesting to explore the trade-offs between ontological scales and preservation/precision of results when we analyze ontologies. This paper presents the first effort of examining the capability of this idea via studying the relationship between scaling biomedical ontologies at different levels and the semantic similarity values. We evaluate the semantic similarity between three Gene Ontology slims (Plant, Yeast, and Candida, among which the latter two belong to the same kingdom—Fungi) using four popular measures commonly applied to biomedical ontologies (Resnik, Lin, Jiang-Conrath, and SimRel). The results of this study demonstrate that with proper selection of scaling levels and similarity measures, we can significantly reduce the size of ontologies without losing substantial detail. In particular, the performance of Jiang-Conrath and Lin are more reliable and stable than that of the other two in this experiment, as proven by (a) consistently showing that Yeast and Candida are more similar (as compared to Plant) at different scales, and (b) small deviations of the similarity values after excluding a majority of nodes from several lower scales. This study provides a deeper understanding of the application of semantic similarity to biomedical ontologies, and shed light on how to choose appropriate semantic similarity measures for biomedical engineering.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2021

Identifying dominant environmental predictors of freshwater wetland methane fluxes across diurnal to seasonal time scales

While wetlands are the largest natural source of methane (CH 4 ) to the atmosphere, they represent a large source of uncertainty in the global CH 4 budget due to the complex biogeochemical controls on CH 4 dynamics. Here we present, to our knowledge, the first multi-site synthesis of how predictors of CH 4 fluxes (FCH4) in freshwater wetlands vary across wetland types at diel, multiday (synoptic), and seasonal time scales. In this work we used several statistical approaches (correlation analysis, generalized additive modeling, mutual information, and random forests) in a wavelet-based multi-resolution framework to assess the importance of environmental predictors, nonlinearities and lags on FCH4 across 23 eddy covariance sites. Seasonally, soil and air temperature were dominant predictors of FCH4 at sites with smaller seasonal variation in water table depth (WTD). In contrast, WTD was the dominant predictor for wetlands with smaller variations in temperature (e.g., seasonal tropical/subtropical wetlands). Changes in seasonal FCH4 lagged fluctuations in WTD by ~17 ± 11 days, and lagged air and soil temperature by median values of 8 ± 16 and 5 ± 15 days, respectively. Temperature and WTD were also dominant predictors at the multiday scale. Atmospheric pressure (PA) was another important multiday scale predictor for peat-dominated sites, with drops in PA coinciding with synchronous releases of CH 4 . At the diel scale, synchronous relationships with latent heat flux and vapor pressure deficit suggest that physical processes controlling evaporation and boundary layer mixing exert similar controls on CH 4 volatilization, and suggest the influence of pressurized ventilation in aerenchymatous vegetation. In addition, 1- to 4-h lagged relationships with ecosystem photosynthesis indicate recent carbon substrates, such as root exudates, may also control FCH4. By addressing issues of scale, asynchrony, and nonlinearity, this work improves understanding of the predictors and timing of wetland FCH4 that can inform future studies and models, and help constrain wetland CH 4 emissions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Microstructure Scale Lithium-Ion Battery Modeling: Part II. On In-Plane Heterogeneities and the Mechanisms that Regulate Them

Li-ion batteries performance and degradation are typically modeled at the macroscopic scale, that is neglecting in-plane heterogeneities that can arise from non-uniform electrode microstructures. Herein, a microstructure scale electrochemical model is used to quantify the impact of microstructure heterogeneity on cell performance during fast charging. The model predicts the electrolyte and solid concentration in-plane standard deviation can reach, respectively, ≈200 mol·m −3 and 6–7 kmol·m −3 locally. Further, the intercalation current density in-plane relative standard deviation can reach extremely high values, around 100% in the cathode and well above 100% in the anode graphite. These denote highly non-uniform lithiation rates and material utilization within each slice of the microstructure along the cell thickness. Non-uniform curvatures, at the particle scale (surface roughness) and between particles (size distribution), were found to initiate these in-plane heterogeneities, while an OCP-induced mechanism subsequently regulates them. The present model provides new insights into small length scale heterogeneity impact on battery performance not available with standard macro-scale/P2D modeling.

25 ENERGY STORAGE↗

DOE OSTI2014

RANS Simulation RRF of Single Lab-Scaled DOE RM1 MHK Turbine

Attached are the .cas and .dat files for the Reynolds Averaged Navier-Stokes (RANS) simulation of a single lab-scaled DOE RM1 turbine implemented in ANSYS FLUENT CFD-package. The lab-scaled DOE RM1 is a re-design geometry, based of the full scale DOE RM1 design, producing same power output as the full scale model, while operating at matched Tip Speed Ratio values at reachable laboratory Reynolds number (see attached paper). In this case study taking advantage of the symmetry of lab-scaled DOE RM1 geometry, only half of the geometry is models using (Single) Rotating Reference Frame model [RRF]. In this model RANS equations, coupled with k-\omega turbulence closure model, are solved in the rotating reference frame. The actual geometry of the turbine blade is included and the turbulent boundary layer along the blade span is simulated using wall-function approach. The rotation of the blade is modeled by applying periodic boundary condition to sets of plane of symmetry. This case study simulates the performance and flow field in the near and far wake of the device at the desired operating conditions. The results of these simulations were validated against in-house experimental data. Please see the attached paper.

16 TIDAL AND WAVE POWER↗

DOE OSTI2013

Preliminary Scaling and controls Analysis of an FHR-HTSE System Idaho National Laboratory Summer 2013 Final Report

For new nuclear reactor system designs to be approved by regulatory agencies like the Nuclear Regulatory Commission (NRC), the details of system operation must be validated with respect to standards of safety, control, and output. A scaled experiment that replicates certain properties of the system can be used to validate compliance with regulatory standards, while avoiding the prohibitive cost and labor required to develop a fully functional prototype system; therefore, designing such an experiment is of special interest to current efforts to develop hybrid energy systems (HES) that integrate small modular reactors (SMRs), renewable energy systems, and industrial process applications such as hydrogen production and desalination. In addition, a scaled experiment can be an economical method of analyzing the interconnections between HES components and understanding the time constants associated between inter-component energy and information flows. This report discusses the results of a preliminary scaling analysis done for the primary loop of a 300 MWth Fluoride-Salt-Cooled High Temperature Reactor (FHR) that is coupled with a High-Temperature Steam Electrolysis system (HTSE), as well as the basic control logic that governs the primary components and the necessary hardware to achieve optimal functionality. The scaled facility will be a 1 MWth system that uses Dowtherm A as the simulant fluid for Flibe (the coolant of choice for the primary loop of molten salt reactors), and can validate the heat transfer and steady-state operational requirements of the 300 MWth prototype. The scaled facility matches the Prandtl and Reynolds numbers associated with steady-state operation of the FHR-HTSE’s primary loop without having to deal with very high temperatures, flow rates, or power inputs. This will allow the facility to run experiments that analyze various thermophysical and fluid-dynamic properties that characterize reactor operation, such as pressure drops, radial temperature distribution, heat exchanger conditions. The facility also has potential to integrate additional components of the prototype system, such as intermediate thermal-hydraulics loops, real-time grid-demand data, energy storage, and HTSE.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2014

Preliminary Scaling and controls Analysis of an FHR-HTSE System Idaho National Laboratory Summer 2013 Final Report

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2017

Reconciling Basin-Scale Top-Down and Bottom-Up Methane Emission Measurements for Onshore Oil and Gas Development: Cooperative Research and Development Final Report, CRADA Number CRD-14-572

The overall objective of the Research Partnership to Secure Energy for America (RPSEA)-funded research project is to develop independent estimates of methane emissions using top-down and bottom-up measurement approaches and then to compare the estimates, including consideration of uncertainty. Such approaches will be applied at two scales: basin and facility. At facility scale, multiple methods will be used to measure methane emissions of the whole facility (controlled dual tracer and single tracer releases, aircraft-based mass balance and Gaussian back-trajectory), which are considered top-down approaches. The bottom-up approach will sum emissions from identified point sources measured using appropriate source-level measurement techniques (e.g., high-flow meters). At basin scale, the top-down estimate will come from boundary layer airborne measurements upwind and downwind of the basin, using a regional mass balance model plus approaches to separate atmospheric methane emissions attributed to the oil and gas sector. The bottom-up estimate will result from statistical modeling (also known as scaling up) of measurements made at selected facilities, with gaps filled through measurements and other estimates based on other studies. The relative comparison of the bottom-up and top-down estimates made at both scales will help improve understanding of the accuracy of the tested measurement and modeling approaches. The subject of this CRADA is NREL's contribution to the overall project. This project resulted from winning a competitive solicitation no. RPSEA RFP2012UN001, proposal no. 12122-95, which is the basis for the overall project. This Joint Work Statement (JWS) details the contributions of NREL and Colorado School of Mines (CSM) in performance of the CRADA effort.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

High Energy Micron Scale Pixel Hybrid Detector

The objective of this technology development project has been to fabricate and characterize a new X-ray area image sensor innovation designed for high efficiency detection and imaging of hard X-rays (>20 KeV) with micron scale pixel resolution. A key technology component consists of a monolithic hybrid X-ray detector built by layering an amorphous Selenium X-ray photoconductor film directly deposited on a small pitch (7.8μm) CMOS active pixel readout array. A specific goal of this work is to provide a new detector tool to researchers working with synchrotron light sources, to extend the depth of exploration into nanoscale structures, and do so cost effectively. Early generation X-ray imaging detector tools fail to provide adequate resolving power and efficiency at high energies and our innovation provides a solution. A majority of proposed phase I tasks were completed. Those tasks included, in collaboration with KA Imaging, successful fabrication of specified a-Se layers on a 1Mpixel CMOS readout array to create the direct hybrid X-ray imaging array, packaging of the imaging array, assembly of electronics into a shielded detector box, loading user interface software for camera control and image capture, and performing initial (no X-ray) detector evaluation at Farrier Microengineering facilities. After initial tests, extensive testing using the X-ray beam line 1-BM source at Argonne National Laboratory Advanced Photon Source(ANL-APS) was performed. Imaging performance studies were conducted at multiple X-ray beam energies. Studies included X-ray response vs. X-ray energy, vs. applied detector field strength (HV), response linearity vs. integration time, MTF vs. beam energy, image lag measurements, and micron scale resolution pattern target imaging. This high energy micron scale X-ray detection technology is a first of a kind to be evaluated at the ANL-APS and is supported by Dr. Antonino Miceli, head of the detector physics group. Accomplishments include the first successful demonstration of a 1Mpix amorphous Selenium on CMOS readout direct hybrid X-ray imaging detector at a DOE sponsored National Laboratory. Modeled performance predictions were confirmed, proving micron scale resolution as well as an order of magnitude increase in conversion efficiency over conventional scintillator detector performance. A discovery of evidence of propagation-based phase contrast edge enhancement was unplanned and will be exploited in future experiments. This phase 1 technology demonstration verifies the efficacy of proposed high energy micron scale pixel X-ray hybrid a-Se imaging array products. The new detector products will cost effectively replace early generation detector technologies that currently fail to address increasing demand for tools to study nano structures and physical processes at high X-ray energies above 20keV. For example, current systems for transmission X-ray microscopy have low efficiency and available large pixel (~55µm) direct detectors do not offer sufficient resolution for Bragg fringe imaging at high energies. This detector innovation will solve these inadequacies. The new detector technology will compete in a $50M scientific X-ray detector market, growing at 6%, and will benefit Microtomography(µCT), X-ray diffractometry (XRD), Coherent Diffraction Imaging (CDI) applications. One application specified by Dr. Miceli at ANL is the 3D reconstruction of compact crystals at high energies requires small pixel high efficiency X-ray detectors. Farrier Microengineering, working with colleagues at KA Imaging and the University of Waterloo, successfully achieved the critical objectives of the Phase I proposal. We have proven the technical feasibility of this innovation by building and successfully testing a 1Mpixel a-Se/CMOS hybrid direct X-ray imaging array. Our commercialization roadmap of detector products will be implemented during a phase II project. We will demonstrate a migration of the technology to larger detector array sizes, improved temporal performance with detector layer engineering, and improved environmental and operational stability. Manufacturability and cost effectiveness are key objectives and product designs will leverage current state of the art CMOS wafer fabrication quality and volume manufacturing economics.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Atomic-Scale Surface Studies of Bulk Metallic Glasses. Final Report

Bulk metallic glasses (BMGs) are of both scientific and technological interest because the absence of periodic atomic arrangements provides them with unique physical, chemical, and mechanical properties. Their high strength, superior elasticity, and an ability to be easily formed into virtually unlimited shapes with feature sizes from centimeters to Angstroms by blow molding and thermoplastic forming makes them an attractive choice for more and more practical applications and products. Due to their complex internal structure, however, experiments that yield insight into their exact atomic arrangements have been scarce. As a result, glass physics is one of the last remaining unexplored fields of materials science despite the scientific and technological importance of glasses in our daily lives, and the question how to characterize and control matter away from equilibrium, as glasses are, was listed as one of five Grand Challenges in a recent DoE report. The main reason for the slow progress in glass physics is the lack of experimental tools that enable access to atomic-scale structural and behavioral information for disordered materials. Such atomic-scale knowledge is mandatory to establish structure-property relationships that ultimately could allow to custom-design alloys featuring specific desired characteristics. With no such relationships available, theory development in glass remains basic and the few that exist are often untested. The aim of this research was to enable progress in our understanding of BMGs by developing a new approach that will allow a meaningful application of local surface science methods to specially prepared BMG samples to obtain a wealth of quantitative information on their atomic arrangements. Key was the availability of specially prepared samples whose surfaces feature large atomically flat terraces despite being entirely amorphous, which we have produced from a Pt 57.5 Cu 14.7 Ni 5.3 P 22.5 alloy (‘Pt-BMG’) both under ambient conditions as well as in ultrahigh vacuum using a unique setup that has been specially developed within this grant. Our approach starts with the in-situ preparation of oxide crystals that are terminated by large terraces, from which exact mirror images out of BMG will be produced using thermoplastic forming (TPF); for the research within this grant, we have successfully used (001)-oriented SrTiO 3 single crystal surfaces as well as (100)-, (110)-, and (111)-oriented single crystals made from LaAlO 3 . Since the resulting BMG replicas display all features of the original crystal with sub-Angstrom fidelity, thereby mimicking the original crystal’s termination by atomically flat terraces without being crystalline themselves, they are ideally suited for further investigation. The following atomic-scale local studies were then carried within this proposal: (i) high-resolution surface imaging and local spectroscopy using scanning probe microscopy, which showed disordered atom-like features and revealed changes in the gradient of the local surface potential on a 1-2 nm length scale; (ii) characterization of atomic-scale plastic flow with affected volumes as low as 1000 atoms, which showed local hardness near or above the theoretically predicted maximum and, once plastic deformation was initiated, homogeneous flow of the atoms involved; (iii) characterization of surface relaxation processes and the onset of crystallization induced by annealing, which showed that upon heating over the material’s glass transition temperature, the surface rearranges and relaxes towards a more stable, denser packed glass, which increases on-terrace surface roughness, while surface tension smoothens step edges; and (iv) studies that investigate the dependence of the material’s mechanical properties and structure on processing parameters, revealing that relaxed glasses get denser, harder, and more elastic. In combination, this information allows to combine structural models with mechanical properties and preparation history, thereby facilitating the development of preparation-structure-property relationships for metallic glasses. With the availability of such information, bulk metallic glasses can be further optimized to be used in more and more applications in industry.

36 MATERIALS SCIENCE↗