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DOE OSTI2015

Periodic local MP2 method employing orbital specific virtuals

We introduce orbital specific virtuals (OSVs) to represent the truncated pair-specific virtual space in periodic local Møller-Plesset perturbation theory of second order (LMP2). The OSVs are constructed by diagonalization of the LMP2 amplitude matrices which correspond to diagonal Wannier-function (WF) pairs. Only a subset of these OSVs is adopted for the subsequent OSV-LMP2 calculation, namely, those with largest contribution to the diagonal pair correlation energy and with the accumulated value of these contributions reaching a certain accuracy. The virtual space for a general (non diagonal) pair is spanned by the union of the two OSV sets related to the individual WFs of the pair. In the periodic LMP2 method, the diagonal LMP2 amplitude matrices needed for the construction of the OSVs are calculated in the basis of projected atomic orbitals (PAOs), employing very large PAO domains. It turns out that the OSVs are excellent to describe short range correlation, yet less appropriate for long range van der Waals correlation. In order to compensate for this bias towards short range correlation, we augment the virtual space spanned by the OSVs by the most diffuse PAOs of the corresponding minimal PAO domain. The Fock and overlap matrices in OSV basis are constructed in the reciprocal space. The 4-index electron repulsion integrals are calculated by local density fitting and, for distant pairs, via multipole approximation. New procedures for determining the fit-domains and the distant-pair lists, leading to higher efficiency in the 4-index integral evaluation, have been implemented. Generally, and in contrast to our previous PAO based periodic LMP2 method, the OSV-LMP2 method does not require anymore great care in the specification of the individual domains (to get a balanced description when calculating energy differences) and is in that sense a black box procedure. Discontinuities in potential energy surfaces, which may occur for PAO-based calculations if one is not careful, virtually disappear for OSV-LMP2. Moreover, due to much increased compactness of the pair-specific virtual spaces, the OSV-LMP2 calculations are faster and require much less memory than PAO-LMP2 calculations, despite the noticeable overhead of the initial OSV construction procedure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Helicity sensitive terahertz radiation detection by dual-grating-gate high electron mobility transistors

We report on the observation of a radiation helicity sensitive photocurrent excited by terahertz (THz) radiation in dual-grating-gate (DGG) InAlAs/InGaAs/InAlAs/InP high electron mobility transistors (HEMT). For a circular polarization, the current measured between source and drain contacts changes its sign with the inversion of the radiation helicity. For elliptically polarized radiation, the total current is described by superposition of the Stokes parameters with different weights. Moreover, by variation of gate voltages applied to individual gratings, the photocurrent can be defined either by the Stokes parameter defining the radiation helicity or those for linear polarization. We show that artificial non-centrosymmetric microperiodic structures with a two-dimensional electron system excited by THz radiation exhibit a dc photocurrent caused by the combined action of a spatially periodic in-plane potential and spatially modulated light. The results provide a proof of principle for the application of DGG HEMT for all-electric detection of the radiation's polarization state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Thermonuclear neutron emission from a sheared-flow stabilized Z-pinch

We report the fusion Z-pinch experiment (FuZE) is a sheared-flow stabilized Z-pinch designed to study the effects of flow stabilization on deuterium plasmas with densities and temperatures high enough to drive nuclear fusion reactions. Results from FuZE show high pinch currents and neutron emission durations thousands of times longer than instability growth times. While these results are consistent with thermonuclear neutron emission, energetically resolved neutron measurements are a stronger constraint on the origin of the fusion production. This stems from the strong anisotropy in energy created in beam-target fusion, compared to the relatively isotropic emission in thermonuclear fusion. In dense Z-pinch plasmas, a potential and undesirable cause of beam-target fusion reactions is the presence of fast-growing, “sausage” instabilities. This work introduces a new method for characterizing beam instabilities by recording individual neutron interactions in plastic scintillator detectors positioned at two different angles around the device chamber. Histograms of the pulse-integral spectra from the two locations are compared using detailed Monte Carlo simulations. These models infer the deuteron beam energy based on differences in the measured neutron spectra at the two angles, thereby discriminating beam-target from thermonuclear production. An analysis of neutron emission profiles from FuZE precludes the presence of deuteron beams with energies greater than 4.65 keV with a statistical uncertainty of 4.15 keV and a systematic uncertainty of 0.53 keV. This analysis demonstrates that axial, beam-target fusion reactions are not the dominant source of neutron emission from FuZE. These data are promising for scaling FuZE up to fusion reactor conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

3D tracking of particles in a dusty plasma by laser sheet tomography

The collective behavior of levitated particles in a weakly ionized plasma (dusty plasma) has raised significant scientific interest. This is due to the complex array of forces acting on the particles and their potential to act as in situ diagnostics of the plasma environment. Ideally, the three-dimensional (3D) motion of many particles should be tracked for long periods of time. Typically, stereoscopic imaging using multiple cameras combined with particle image velocimetry is used to obtain a velocity field of many particles, yet this method is limited by its sample volume and short time scales. Here, we demonstrate a different, high-speed tomographic imaging method capable of tracking individual particles. We use a scanning laser sheet coupled to a single high-speed camera. We are able to identify and track tens of individual particles over centimeter length scales for several minutes, corresponding to more than 10 000 frames.

Physics↗

DOE OSTI2016

Effect of roughness, deterministic and random errors in film thickness on the reflecting properties of aperiodic mirrors for the EUV range

By the example of three aperiodic multilayer Mo/Si mirrors (AMM) for the wavelength ranges 17–21 nm, 24–29 nm, and 28–33 nm we have studied numerically the effect of the linearly determinisctic and random fluctuations of the film thickness and the interlayer roughness on the spectral dependences of the reflection coefficient. The simulation results are used to solve the inverse problem of reconstructing the interlayer roughness and the thickness of individual films from the measured dependences of the extreme UV radiation reflection coefficients. It is shown that the 'asymmetry' of the boundaries affects the magnitude and slope of the reflection coefficient plateau. Random fluctuations of the film thickness with the variance of 1%–2% weakly influence the reflection characteristics of AMMs and allow reliable reconstruction of the thickness of individual films. The fluctuations with the variance 8%–10% allow the estimation of individual thicknesses, but the reflection curve in this case strongly differs from the desirable one. Larger fluctuations do not allow the reconstruction of the AMM structure. The basic criteria for high-quality AMM synthesis are formulated. (extreme laser radiation: physics and fundamental applications)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Normal modes of strictly resonant and quasi-resonant regimes of electromagnetically induced transparency

We report the results of a theoretical study of the evolution of a probe pulse under electromagnetically induced transparency conditions in the lambda scheme of degenerate inhomogeneously broadened quantum transitions. It is assumed that the interacting fields are elliptically polarised, and their effect on the medium can be either strictly resonant or quasi-resonant. It is shown that probe light in a medium can be represented as the sum of two normal modes, i.e. quasi-monochromatic elliptically polarised fields propagating independently of each other. The major axis of the polarisation ellipse of the normal mode of the first type is parallel, and that of the second type is perpendicular to the major axis of the polarisation ellipse of the control light. Due to the fact that velocities of normal-mode pulses are different, a single probe pulse entering a medium splits into individual pulses inside the medium, each of which transfers the energy of one of the normal modes. In the case of quasi-resonance, the splitting occurs at a shorter distance than in the case of strict resonance. If normal modes are not phase modulated at the input surface of the medium, then in the case of quasi-resonance they become phase modulated during their propagation inside the medium, whereas this does not occur in the case of strict resonance. It is shown that in the case of quasi-resonance, the phase modulation value of the mode of the second of the above types significantly exceeds that of the first type. The medium transparency for the normal mode of the first type slightly decreases with the transition from the case of strict resonance to the case of quasi-resonance, while the medium transparency for the mode of the second type decreases significantly. The total probe field, which is the sum of the normal modes, has phase modulation before it splits into mode pulses in cases of both strict resonance and quasi-resonance, even if it does not have it on the input surface. (nonlinear optical phenomena)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Effect of Soil Properties and Input Motion on Site Amplification Using Validated Nonlinear Soil Model

Here, three-dimensional (3-D) nonlinear site response analyses are conducted using finite element models of actual soil profiles from ten nuclear power plant (NPP) sites in the United States to investigate the effects of soil properties and input motions on site amplification. The modeling approach developed in this study combines several novel elements, such as 3-D analysis (including vertical motions), nonlinear inelastic behavior of soil (strain-dependent shear modulus reduction and hysteretic damping), formulation of nonreflecting boundary conditions at the base, and generation of realistic outcrop ground motions for specific sites. All these elements of the modeling approach are first validated using actual data from five earthquakes at three downhole array stations recorded in the Kiban-Kyoshin network (KiK-net), Japan. The same approach is then used to develop site models of ten NPP sites in the United States and corresponding ground motions that are spectrally matched to the site hazard spectra. Eight sets of three-component input motions are used in the study and are categorized on the basis of presence or absence of a near-field pulse in the seed ground motions used for spectral matching. It is found that all sites retain a definite site amplification function regardless of the input motion, provided that the seed motion is spectrally matched to the site hazard spectra. The magnitude of site amplification and frequencies at which they occur depend upon soil properties, particularly the shear wave velocity profile and the constitutive relationship (strain-dependent shear modulus reduction and hysteretic damping) of soil. Amplification of spectral acceleration in the vertical direction (up-down motion) is found to be just as much as, if not more than, the amplification in the horizontal direction. Peak shear strain is found to be about 20% larger for near-field motions compared to far-field motions whereas maximum horizontal site amplification for far-field motions is found to be consistently larger than that of near-field motions, even though the differences between the two remain within the scatter resulting from individual ground motions.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2026

Flux trapping in NbTiN strips

We use scanning superconducting quantum interference device (SQUID) microscopy to image vortices in superconducting structures fabricated from NbTiN thin films. We repeatedly cool superconducting strips with different width in an applied magnetic field and image the individual vortices. From these images we determine the threshold field at which the first vortex enters a strip and the number and configuration of vortices beyond this threshold field. We model the behavior of the vortices with and without considering the effect of pinning using numerical methods to minimize the Gibbs free energy of vortices in the strips. Our measurements provide a first benchmark to investigate the flux trapping properties of NbTiN thin films directly relevant to NbTiN-based superconducting digital circuits.

Bai, Ruiheng [Cornell University] (ORCID:000000025↗

DOE OSTI2025

Top-Performing Photovoltaic Cells Compared to the Shockley–Queisser Limit

Top-performing single-junction and two-terminal tandem devices that include at least one polycrystalline cell are compared with each other and their ideal limits. The parameters of open-circuit voltage, short-circuit current, and fill-factor are individually compared to the Shockley–Queisser limit to investigate where different technologies have room to improve. Technologies, such as silicon and cadmium telluride have the most room for improvement in open-circuit voltage currently utilizing 87% and 81% of their maxima, respectively. Detailed diode and fill-factor loss analysis is presented for single-junction devices to give further insight on how they compare and where efficiency is lost. Single-crystal technologies demonstrate a fill-factor closer to the Shockley–Queisser limit than polycrystalline devices. The high diode quality factor of polycrystalline devices is the leading cause of the decreased fill-factor. Similar analysis on tandem cells with at least one thin-film cell shows that although their efficiency exceeds that of the single-junction cells, the fraction of their ideal efficiency is smaller. Here, by comparing parameters to the Shockley–Queisser limit, it becomes clearer where certain technologies have the potential for improvement.

High efficiency↗

DOE OSTI2013

Quantum-engineered interband cascade photovoltaic devices

Quantum-engineered multiple stage photovoltaic (PV) devices are explored based on InAs/GaSb/AlSb interband cascade (IC) structures. These ICPV devices employ multiple discrete absorbers that are connected in series by widebandgap unipolar barriers using type-II heterostructure interfaces for facilitating carrier transport between cascade stages similar to IC lasers. The discrete architecture is beneficial for improving the collection efficiency and for spectral splitting by utilizing absorbers with different bandgaps. As such, the photo-voltages from each individual cascade stage in an ICPV device add together, creating a high overall open-circuit voltage, similar to conventional multi-junction tandem solar cells. Furthermore, photo-generated carriers can be collected with nearly 100% efficiency in each stage. This is because the carriers travel over only a single cascade stage, designed to be shorter than a typical diffusion length. The approach is of significant importance for operation at high temperatures where the diffusion length is reduced. Here, we will present our recent progress in the study of ICPV devices, which includes the demonstration of ICPV devices at room temperature and above with narrow bandgaps (e.g. 0.23 eV) and high open-circuit voltages. © (2013) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.

14 SOLAR ENERGY↗

DOE OSTI2024

Investigating the ecological fallacy through sampling distributions constructed from finite populations

Correlation coefficients and linear regression values computed from group averages can differ from correlation coefficients and linear regression values computed using individual scores. This observation known as the ecological fallacy often assumes that all the individual scores are available from a population. In many situations, one must use a sample from the larger population. In such cases, the computed correlation coefficient and linear regression values will depend on the sample that is chosen and the underlying sampling distribution. The sampling distribution of correlation coefficients and linear regression values for group averages will be identical to the sampling distribution for individuals for normally distributed variables for random samples drawn from infinitely large continuous distributions. However, data that is acquired in practice is often acquired when sampling without replacement from a finite population. Our objective is to demonstrate through Monte Carlo simulations that the sampling distributions for correlation and linear regression will also be similar for individuals and group averages when sampling without replacement from normally distributed variables. These simulations suggest that when a random sample from a population is selected, the correlation coefficients and linear regression values computed from individual scores will not be more accurate in estimating the entire population values compared to samples when group averages are used as long as the sample size is the same.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Beam correction for multi-pass arcs in FFA@CEBAF: status update

This work examines the multi-pass steering of six electron beams in an FFA arc ranging from approximately 10.5 GeV to 22 GeV. Shown here is an algorithm based on singular value decomposition (SVD) to successfully steer all six beams through the arc given precise knowledge of all beam positions at each of one hundred and one diagnostic locations with one hundred individual corrector magnets: that is successive application of SVD to different 100 × 101 response matrices—one for each beam energy. Further, a machine learning scheme is developed which only requires knowledge of the energy-averaged beam position at each location to provide equivalent steering. Extension of this scheme to other beam optics quantities as well as transverse and longitudinal coupling is explored.

Accelerator Physics↗

DOE OSTI2016

In-situ crystal structure determination of seifertite SiO 2 at 129 GPa: Studying a minor phase near Earth’s core–mantle boundary

Seifertite SiO₂ likely exists as a minor phase near the core–mantle boundary. By simulating the pressure and temperature conditions near the core–mantle boundary, seifertite was synthesized as a minor phase in a coarse-grained, polycrystalline sample coexisting with the (Mg,Fe)SiO₃ post-perovskite (pPv) phase at 129 GPa and 2500 K. Here we report the first in situ single-crystal structure determination and refinement of seifertite at high pressure and after a temperature quench from laser heating. We improved the data coverage of a minor phase from a diamond-anvil cell (DAC) by merging single-crystal data of seifertite from six selected grains that had different orientations. Observed systematic absences of reflections from the six individual grains allowed only one space group: Pbcn . The refined results of seifertite are in good agreement with the predictions from previous first-principles calculations at high pressure. This approach provides a method for structure determination of a minor phase in a mineral assemblage synthesized under P-T conditions representative of the deep Earth.

58 GEOSCIENCES↗

DOE OSTI2018

Phase I Microgrid Cost Study: Data Collection and Analysis of Microgrid Costs in the United States

The U.S. Department of Energy (DOE) Office of Electricity Microgrid Cost Study project is looking at identifying the costs of components, integration and installation of U.S. microgrids and project cost improvements and technical accelerators over the next 5 years and beyond. This information could then be used by the DOE among others, to develop R&D agendas for the development of the next generation microgrids that provide cost effective, reliable and clean energy solutions. Microgrids are gaining in popularity because of their adaptability and flexible expandability, the need for increased electricity reliability, the increased affordability of distributed energy resources (DERs) and grid intelligence devices, goals to reduce greenhouse gas emissions, and other factors. The U.S. Department of Energy commissioned the National Renewable Energy Laboratory to complete a microgrid cost study and develop a microgrid cost model. The goal is to elucidate the variables that have the highest impact on costs as well as potential areas for cost reduction. This study consists of two phases. Phase I comprises the collection and analysis of data from microgrid projects built in the United States and is the subject of this report. In Phase II, NREL will assess current barriers facing the industry and identify potential solutions with help from industry representatives. Microgrid components are classified as follows in the form used to collect cost data from industry representatives for NREL's microgrid cost database: DERs: diesel, natural gas, combined heat and power (CHP), biofuel, solar photovoltaic (PV), wind, and fuel cell and energy storage; microgrid controller: primary, secondary, or tertiary; additional infrastructure: distribution system infrastructure, information technology communications upgrades, metering, etc.; soft costs: engineering, construction, commissioning, and regulatory. The purposes of Phase I are to better determine the contribution of individual components to total project size and to identify cost differences in projects within the same market segment. Phase II will use the results of Phase I to have an initial indication of the costs that might be driving the cost of development the most.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Application of a machine learning algorithm (XGBoost) to offline RHIC luminosity optimization

The operation parameter optimization in 2020 RHIC low energy run is difficult. First, the RHIC luminosity is affected by many RHIC operation parameters, as well as affected by many Low Energy RHIC electron Cooling (LEReC) operation parameters. Second, the luminosity signal in this run is noisy and not sensitive to these parameter changes, especially when these parameters are very close to their optimized values. It is not easy to distinguish the effects of one parameter from all other operation parameters separately. Therefore, it is difficult to optimize the luminosity by varying these parameters one by one. To find a way for luminosity optimization, we analyze some operation parameters via a machine learning algorithm - XGBoost. After constructing a black-box surrogate model from XGBoost and plotting their partial dependency plots (PDF) and SHAP value plots for different operation parameters, we can find the effects of an individual parameter on the RHIC luminosity and optimize it accordingly.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

International Benchmarking: A Global Perspective of Workplace Drug and Alcohol Testing

Workplace drug and alcohol testing has been widely implemented in diverse industries and is designed to detect the use of and deter the influence of legal and illegal substances that would impair the ability to perform work that has significant security and safety implications. Across the globe, patterns of drug and alcohol use and abuse and the regulations controlling drug and alcohol use vary by location (e.g., regions, countries, etc.). The prevalence of workplace drug and alcohol testing and protection of individuals’ rights in the workplace similarly tend to exhibit contextual differences. With the advancements in drug-testing technologies and the recent issuance of guidance for additional testing matrices (e.g., oral fluid, hair, etc.) by the U.S. Department of Health and Human Services, gaining a global perspective on the current state of drug and alcohol testing practices and regulations is important for leveraging such advancements to improve the effectiveness of drug and alcohol testing. The U.S. Nuclear Regulatory Commission (NRC) tasked the Pacific Northwest National Laboratory (PNNL) fitness for duty (FFD) team to conduct a benchmarking analysis of international drug and alcohol testing regulations and programs to identify similarities and differences in workplace testing programs and the basis for any differences. The benchmarking study focuses on a policy analysis and benchmarking metrics comparison among different countries and regions. The policy analysis includes the following three types of relevant international and national policies relevant to drug and alcohol testing in the nuclear industry: 1. National drug and alcohol policy 2. Workplace drug and alcohol testing 3. FFD regulations for Nuclear Power Plants The international drug and alcohol benchmarking metrics focusses on the use of blood, breath, urine, hair, and oral fluid in testing; drug and drug metabolite cutoff values; point-of-collection testing devices; roadside testing methodologies; innovations in drug testing; and the extent of availability of such data. Gaining an understanding of workplace drug and alcohol testing in other countries as well as information about new testing methods, matrices, tools, and technologies that other countries have adopted provides NRC with international comparative information regarding the technical basis for such programs and methods as it relates to the protection of worker and public health and safety.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2020

Epidemiological Investigation of a Mortality Event in a Translocated Gopher Tortoise (Gopherus polyphemus) Population in Northwest Florida

Nokuse Plantation, a 22,055 ha private conservation preserve in northwest Florida, is a recipient site for gopher tortoises translocated from development sites in Florida. Since 2006, Nokuse has received over 5,000 tortoises from multiple development sites. During 2013–2015, 52 tortoises were found sick (n = 14) or dead (n = 38) in multiple soft-release enclosures in which tortoises consistently exhibited clinical signs, with additional sick (n = 5) and dead (n = 5) tortoises presenting similarly during 2016–2017. When found alive, tortoises behaved abnormally (e.g., frequently out of burrows during cold weather, pacing along enclosure fencing), appeared emaciated, were lethargic, and had developed redness under plastron scutes. Similar numbers of male (n = 28) and female (n = 32) tortoises were recovered along with two of unidentified sex, including mainly adults (n = 59) and three subadults. Physical examination, blood analysis, and other diagnostics were indicative of starvation and dehydration. Most sick tortoises provided with supportive care recovered. Necropsy findings generally confirmed starvation, with no evidence of infectious pathogens or contaminants. There were no apparent differences in quality of habitat, plant community, or soil or water among affected and unaffected enclosures. Botanical surveys indicated adequate forage quality and quantity, with no poisonous exotic or native plants detected. No land management practices changed prior to this event. Analysis of epidemiological data and demographic factors from before and during this mortality event identified initial density of tortoises in the enclosures as exerting the strongest influence on detection of tortoise morbidity and mortality. We believe that the stress associated with mixing tortoises from different populations and at higher densities during translocation impacted an individual tortoise’s ability to obtain or absorb adequate nutrients from foraging, ultimately leading to a wasting condition consistent with starvation. Based on our findings, we recommend a maximum of 3 gopher tortoises per ha in soft-release enclosures for translocation, but further research is warranted to investigate the complexity of stress and social pressures associated with translocation.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

THE EFFECTS OF GRAIN SIZE AND TEMPERATURE DISTRIBUTIONS ON THE FORMATION OF INTERSTELLAR ICE MANTLES

Computational models of interstellar gas-grain chemistry have historically adopted a single dust-grain size of 0.1 micron, assumed to be representative of the size distribution present in the interstellar medium. Here, we investigate the effects of a broad grain-size distribution on the chemistry of dust-grain surfaces and the subsequent build-up of molecular ices on the grains, using a three-phase gas-grain chemical model of a quiescent dark cloud. We include an explicit treatment of the grain temperatures, governed both by the visual extinction of the cloud and the size of each individual grain-size population. We find that the temperature difference plays a significant role in determining the total bulk ice composition across the grain-size distribution, while the effects of geometrical differences between size populations appear marginal. We also consider collapse from a diffuse to a dark cloud, allowing dust temperatures to fall. Under the initial diffuse conditions, small grains are too warm to promote grain-mantle build-up, with most ices forming on the mid-sized grains. As collapse proceeds, the more abundant, smallest grains cool and become the dominant ice carriers; the large population of small grains means that this ice is distributed across many grains, with perhaps no more than 40 monolayers of ice each (versus several hundred assuming a single grain size). This effect may be important for the subsequent processing and desorption of the ice during the hot-core phase of star formation, exposing a significant proportion of the ice to the gas phase, increasing the importance of ice-surface chemistry and surface–gas interactions.

79 ASTRONOMY AND ASTROPHYSICS↗