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At least 865 records · Page 48
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DOE OSTI2021

Accelerated impurity solver for DMFT and its diagrammatic extensions

Here, we present ComCTQMC, a GPU accelerated quantum impurity solver. It uses the continuous-time quantum Monte Carlo (CTQMC) algorithm wherein the partition function is expanded in terms of the hybridisation function (CT-HYB). ComCTQMC supports both partition and worm-space measurements, and it uses improved estimators and the reduced density matrix to improve observable measurements whenever possible. ComCTQMC efficiently measures all one and two-particle Green's functions, all static observables which commute with the local Hamiltonian, and the occupation of each impurity orbital. ComCTQMC can solve complex-valued impurities with crystal fields that are hybridized to both fermionic and bosonic baths. Most importantly, ComCTQMC utilizes graphical processing units (GPUs), if available, to dramatically accelerate the CTQMC algorithm when the Hilbert space is sufficiently large. We demonstrate acceleration by a factor of over 600 (100) in a simulation of δ-Pu at 600 K with (without) crystal fields. In easier problems, the GPU offers less impressive acceleration or even decelerates the CTQMC. Here we describe the theory, algorithms, and structure used by ComCTQMC in order to achieve this set of features and level of acceleration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Evaluating the Taylor hardening model in polycrystalline Ti using high energy X-ray diffraction microscopy

High energy X-ray diffraction microscopy (HEDM) was employed to index nearly 1000 grains in a polycrystalline Ti specimen and characterize their deformation during an incremental tensile test. For each grain, the positions of its associated diffraction peaks were used for analyzing its evolving crystal orientation and stress tensor. The azimuthal breadth of each peak at different load steps was measured, allowing measurement of initial yielding and providing an estimate of the dislocation density evolution in each grain. Furthermore, the Taylor hardening model was evaluated grain by grain using the above data, indicating that it can represent hardening in most grains. The yield stress and the strain hardening coefficient for all grains were statistically analyzed with respect to grain orientation, grain size, slip systems, and the surrounding neighborhood to examine how the yield stress and hardening are correlated.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bayesian-based response expansion and uncertainty quantification using sparse measurement sets

Systems subjected to dynamic loads often require monitoring of their vibrational response, but limitations on the total number and placement of the measurement sensors can hinder the data-collection process. Here, we present an indirect approach to estimate a system’s full-field dynamic response, including all uninstrumented locations, using response measurements from sensors sparsely located on the system. This approach relies on Bayesian inference that utilizes a system model to estimate the full-field response and quantify the uncertainty in these estimates. By casting the estimation problem in the frequency domain, this approach utilizes the modal frequency response functions as a natural, frequency-dependent weighting scheme for the system mode shapes to perform the expansion. This frequency-dependent weighting scheme enables an accurate expansion, even with highly correlated mode shapes that may arise from spatial aliasing due to the limited number of sensors, provided these correlated modes do not have natural frequencies that are closely spaced. Furthermore, the inherent regularization mechanism that arises in this Bayesian-based procedure enables the utilization of the full set of system mode shapes for the expansion, rather than any reduced subset. This approach can produce estimates when considering a single realization of the measured responses, and with some modification, it can also produce estimates for power spectral density matrices measured from many realizations of the responses from statistically stationary random processes. A simply supported beam provides an initial numerical validation, and a cylindrical test article excited by acoustic loads in a reverberation chamber provides experimental validation.

42 ENGINEERING↗
DOE OSTI2021

Superconductivity in Y 4 RuGe 8 with a Vacancy-Ordered CeNiSi 2 -Type Superstructure

In this work, we report a new compound, Y 4 RuGe 8 , with a transition metal vacancy-ordered CeNiSi 2 -type superstructure, which has a superconducting transition at 1.3 K. Y 4 RuGe 8 crystals were grown by indium flux at relatively low temperatures (below 1273 K), which makes it possible to stabilize such a vacancy-ordered phase. The crystal structure of Y 4 RuGe 8 was solved by single-crystal X-ray diffraction and confirmed by transmission electron microscopy. The as-grown Y 4 RuGe 8 crystals are always twinned, crystallizing in the space group $P\bar{1}$(no. 2) with the lattice parameters a = 5.7680(1) Å, b = 8.2042(2) Å, c = 11.5093(3) Å, α = 79.696(1)degrees, β = 88.491(1)degrees, and γ = 79.637(2)degrees; this structure is a superstructure deriving from the higher symmetry CeNiSi 2 -type structure (Cmcm, no. 63) due to the ordering of Ru vacancies. The ordering of Ru sites breaks slightly distorted Ge planes in the CeNiSi 2 prototype into infinite cis-trans Ge chains in Y 4 RuGe 8 . The presence of bulk superconductivity in Y 4 RuGe 8 is well supported by zero resistance and a jump in specific heat at the critical transition temperature. The Sommerfeld coefficient (19 mJ K -2 mol -1 ) of the specific heat is greater than that (11 mJ K -2 mol -1 ) estimated using the bare density of states (4.7 states/eV/f.u.) from first-principles calculations. The ab initio calculations indicate that 4d electrons of both Y and Ru and 4p electrons of Ge are the main contributors to the total density of states at the Fermi level in Y 4 RuGe 8 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications

Computational catalyst discovery involves the development of microkinetic reactor models based on estimated parameters determined from density functional theory (DFT). For complex surface chemistries, the number of reaction intermediates can be very large, and the cost of calculating the adsorption energies by DFT for all surface intermediates even for one active site model can become prohibitive. In this paper, we have identified appropriate descriptors and machine learning models that can be used to predict a significant part of these adsorption energies given data on the rest of them. Furthermore, our investigations also included the case when the species data used to train the predictive model are of different size relative to the species the model tries to predict—this is an extrapolation in the data space which is typically difficult with regular machine learning models. Due to the relative size of the available data sets, we have attempted to extrapolate from the larger species to the smaller ones in the current work. Here, we have developed a neural network based predictive model that combines an established additive atomic contribution based model with the concepts of a convolutional neural network that, when extrapolating, achieves a statistically significant improvement over the previous models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Emergence of unprecedented climate change in projected future precipitation

The future time of emergence when precipitation changes due to anthropogenic influences begins to continuously exceed the previous maximum value is defined as the ‘tipping year’ Historical experiments and future experiments simulated by state-of-the-art climate models were utilized. A total of 510,000 time series from year 1856 to 2095 were generated by sampling the natural internal variability in precipitation. The time evolutions of internal variability in the whole time period were estimated from the combination of past and future experiments with preindustrial control experiments. A large ensemble size enabled an estimation of the probability density function of the tipping year at each grid point, providing precise information on the uncertainty of the projection. The tipping year of average precipitation emerges earlier in high latitudes than in lower latitudes. In some regions in lower latitudes and mid-latitudes, the tipping year of intense precipitation emerges faster than that of average precipitation. The tipping years of average and intense precipitation are earlier for higher anthropogenic forcing scenarios than for lower scenarios. The global average of the tipping year for intense precipitation might be attributed to the enhancement of the thermodynamic effect (moisture) rather than the dynamic effect (vertical motion).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Diffusion characteristics of water molecules in a lamellar structure formed by triblock copolymers

The distribution and diffusion of water molecules are playing important roles in determining self-assembly and transport properties of polymeric systems. Small-angle neutron scattering (SANS) experiments and molecular dynamics (MD) simulation have been applied to understand the distribution of water molecules and their dynamics in the lamellar membrane formed by Pluronic L62 block copolymers. Penetration of water molecules into the polyethylene oxide (PEO) layers of the membranes has been estimated using scattering length density (SLD) profiles obtained from SANS measurements, which agree well with the molecular distribution observed from MD simulations. The water diffusion coefficient at different regions of the lamellar membrane was further investigated using MD simulation. The diffusion characteristic shows a transition from normal to anomalous diffusion as the position of the water molecule changes from the bulk to PEO and to the polypropylene oxide (PPO) layer. Here we find that water molecules within the PEO or PPO layers follow subdiffusive dynamics, which can be interpreted by the model of fractional Brownian motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

AlGaN/GaN metal–insulator–semiconductor high electron mobility transistors (MISHEMTs) using plasma deposited BN as gate dielectric

AlGaN/GaN metal–insulator–semiconductor high electron mobility transistors (MISHEMTs) were fabricated on Si substrates with a 10 nm boron nitride (BN) layer as a gate dielectric deposited by electron cyclotron resonance microwave plasma chemical vapor deposition. The material characterization of the BN/GaN interface was investigated by X-ray photoelectric spectroscopy (XPS) and UV photoelectron spectroscopy. The BN bandgap from the B1s XPS energy loss is ~5 eV consistent with sp2 bonding. The MISHEMTs exhibit a low off-state current of 1 × 10 –8 mA/mm, a high on/off current ratio of 10 9 , a threshold voltage of –2.76 V, a maximum transconductance of 32 mS/mm at a gate voltage of –2.1 V and a drain voltage of 1 V, a subthreshold swing of 69.1 mV/dec, and an on-resistance of 12.75 Ω·mm. The interface state density (D it ) is estimated to be less than 8.49 × 10 11 cm –2 eV –1 . Gate leakage current mechanisms were investigated by temperature-dependent current–voltage measurements from 300 K to 500 K. The maximum breakdown electric field is no less than 8.4 MV/cm. Poole–Frenkel emission and Fowler–Nordheim tunneling are indicated as the dominant mechanisms of the gate leakage through the BN gate dielectric at low and high electric fields, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Local characterization of a heavy-fermion superconductor via sub-Kelvin magnetic force microscopy

Using magnetic force microscopy operating at sub-Kelvin temperatures, we characterize the heavy fermion superconductor CeCoIn5. We pinpoint the absolute London penetration depth of λ(0)=435 ± 20 nm and report its temperature dependence, which is closely linked to the symmetry of the superconducting gap. In addition, we directly measure the pinning force of individual Abrikosov vortices and estimate the critical current density of jc=9×104 A/cm2. In contrast to the related, well-established tunnel diode oscillator technique, our method is capable of resolving inhomogeneities locally on the micrometer scale at ultra-low temperature.

Wulferding, Dirk (ORCID:0000000342792109)↗
DOE OSTI2023

Trap passivation of 4H-SiC/SiO 2 interfaces by nitrogen annealing

We report an N 2 based annealing treatment to passivate interface traps (D it ) in n- and p-type 4H-SiC. The process has the potential to replace the commonly used hazardous and expensive gas nitric oxide (NO). N 2 postoxidation annealing reduces D it in both the upper and lower halves of the 4H-SiC bandgap, with a greater impact at the valence band edge. N 2 annealing at 1500 °C is observed to be more effective in passivating traps and positive fixed charges than NO annealing for p-type devices, whereas for n-type devices, the opposite is true. The breakdown voltages for these devices are found to be lower than that of NO annealed devices. X-ray photoelectron spectroscopy has been performed to estimate the nitrogen areal density at the interface. D it is measured as a function of nitrogen areal densities in the near interfacial regions for the different processes. Additionally, theoretical analysis through density functional theory is consistent with the measured D it profiles by showing the generation of additional states near the valence band edge due to increased nitrogen concentration. In addition to reporting the effect of N 2 annealing on both n- and p-type 4H-SiC, this work correlates the nitrogen areal densities at the interface to the D it and explains the difference in D it characteristics with nitrogen areal density between n- and p-type interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Electron Bernstein wave conversion of high-field side injected X-modes in QUEST

This paper presents a detailed design of the Q-shu University experimental steady state spherical tokamak's (QUEST's) high-field side (HFS) injection system for electron Bernstein wave (EBW) excitation and the results of an experimental comparison of the HFS eXtraordinary X-mode and low-field side (LFS) ordinary O-mode injection of 8.2 GHz radio frequency (RF) power. Waveguides, as an alternative to mirror polarizers for transmitting RF X-mode power from LFS to HFS for EBW conversion, were used instead of the installation of an RF mirror. Testing of LFS-to-HFS RF power transmission at 8.2 GHz, using an RG-50-type vacuum waveguide in a bench-scale device filled with SF6 gas at 0.03 Mpa, revealed that an RF power of 10.8 kW could traverse the fundamental electron cyclotron resonance layer for 60 s without breakdown. The short-length, open-ended waveguide antenna used in the HFS injection-induced wave diffraction reduced the efficiency of power delivery to the upper hybrid resonance (UHR) by approximately 7% at an electron temperature of 50 eV. The HFS injection was able to produce brighter camera images than the standard LFS injection. The location of the UHR, as estimated by measuring the density with an interferometer, agreed with its location as measured by plasma radiation low-field, side-edge positions shown by fast camera imaging. This indicates that the plasma was produced by mode-converted EBW. The HFS injection had an absorption efficiency of 96%, compared to 40% for LFS. A greater fluctuation of floating potential adjustable to the lower hybrid wave (LHW) was observed in the HFS case by installing a Langmuir probe, confirming that EBW conversion efficiency was higher in the HFS case. Moreover, after setting the poloidal field to B PF = 7.6 mT, plasma current (I P ) in the HFS peaked at 1.3 kA, as opposed to 0.3 kA for LFS, despite LFS injection having a total power of 55 kW, compared to 40 kW for HFS. However, as the impurity level was comparatively high, it is believed that this I P is dominated by pressure-drive, which makes it difficult to analyze EBWCD. Finally, the line-integrated density in the HFS injection peaked at 1.6 × 10 18 m -2 , compared to 8 × 10 17 m -2 in the LFS one.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Modeling turbulent impurity transport in the SOL of DIII-D with a reduced model

A novel impurity transport model that approximates SOL turbulence as a fluctuating poloidal electric field is shown to be an acceptable replacement for the traditional approach of assigning an arbitrary radial diffusion coefficient to the impurity ions. The model is implemented in the DIVIMP impurity transport code and applied to an L-Mode tungsten divertor experiment on DIII-D. The poloidal electric field is represented as fluctuating between ±1000 V m –1 based on previous measurements. The resulting intermittent v r = E θ × B T transport causes ions to transport both into the core as well as into the far-SOL. Simultaneous agreement with estimates of the W density just inside the separatrix as well as in the far-SOL is obtained (n W ~ 10 14 m –3 and n W ~ 10 12 m –3 , respectively). Prompt re-deposition of the W ions was necessary to obtain agreement (f redep ~ 99%). Here, we conclude that simulating impurity transport using a physics-based approximation for turbulence in the SOL, versus arbitrarily assigning diffusion coefficients, may enable better reactor scale predictions of core impurity contamination.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Extensive analysis of reconstruction algorithms for DESI 2024 baryon acoustic oscillations

Reconstruction of the baryon acoustic oscillation (BAO) signal has been a standard procedure in BAO analyses over the past decade and has helped to improve the BAO parameter precision by a factor of ∼2 on average. The Dark Energy Spectroscopic Instrument (DESI) BAO analysis for the first year (DR1) data uses the “standard” reconstruction framework, in which the displacement field is estimated from the observed density field by solving the linearized continuity equation in redshift space, and galaxy and random positions are shifted in order to partially remove non-linearities. There are several approaches to solving for the displacement field in real survey data, including the multigrid (MG), iterative Fast Fourier Transform (iFFT), and iterative Fast Fourier Transform particle (iFFTP) algorithms. In this work, we analyze these algorithms and compare them with various metrics including two-point statistics and the displacement itself using realistic DESI mocks. We focus on three representative DESI samples, the emission line galaxies (ELG), quasars (QSO), and the bright galaxy sample (BGS), which cover the extreme redshifts and number densities, and potential wide-angle effects. We conclude that the MG and iFFT algorithms agree within 0.4% in post-reconstruction power spectrum on BAO scales with the RecSym convention, which does not remove large-scale redshift space distortions (RSDs), in all three tracers. The RecSym convention appears to be less sensitive to displacement errors than the RecIso convention, which attempts to remove large-scale RSDs. However, iFFTP deviates from the first two; thus, we recommend against using iFFTP without further development. In addition, we provide the optimal settings for reconstruction for five years of DESI observation. The analyses presented in this work pave the way for DESI DR1 analysis as well as future BAO analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

The PAU Survey: Photometric redshifts using transfer learning from simulations

In this paper, we introduce the DEEPZ deep learning photometric redshift (photo-z) code. As a test case, we apply the code to the PAU survey (PAUS) data in the COSMOS field. DEEPZ reduces the σ68 scatter statistic by 50 percent at iAB = 22.5 compared to existing algorithms. This improvement is achieved through various methods, including transfer learning from simulations where the training set consists of simulations as well as observations, which reduces the need for training data. The redshift probability distribution is estimated with a mixture density network (MDN), which produces accurate redshift distributions. Our code includes an autoencoder to reduce noise and extract features from the galaxy SEDs. It also benefits from combining multiple networks, which lowers the photo-z scatter by 10 percent. Furthermore, training with randomly constructed coadded fluxes adds information about individual exposures, reducing the impact of photometric outliers. In addition to opening up the route for higher redshift precision with narrow bands, these machine learning techniques can also be valuable for broad-band surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Redshift inference from the combination of galaxy colours and clustering in a hierarchical Bayesian model – Application to realistic N -body simulations

ABSTRACT Photometric galaxy surveys constitute a powerful cosmological probe but rely on the accurate characterization of their redshift distributions using only broad-band imaging, and can be very sensitive to incomplete or biased priors used for redshift calibration. A hierarchical Bayesian model has recently been developed to estimate those from the robust combination of prior information, photometry of single galaxies, and the information contained in the galaxy clustering against a well-characterized tracer population. In this work, we extend the method so that it can be applied to real data, developing some necessary new extensions to it, especially in the treatment of galaxy clustering information, and we test it on realistic simulations. After marginalizing over the mapping between the clustering estimator and the actual density distribution of the sample galaxies, and using prior information from a small patch of the survey, we find the incorporation of clustering information with photo-z’s tightens the redshift posteriors and overcomes biases in the prior that mimic those happening in spectroscopic samples. The method presented here uses all the information at hand to reduce prior biases and incompleteness. Even in cases where we artificially bias the spectroscopic sample to induce a shift in mean redshift of $\Delta \bar{z} \approx 0.05,$ the final biases in the posterior are $\Delta \bar{z} \lesssim 0.003.$ This robustness to flaws in the redshift prior or training samples would constitute a milestone for the control of redshift systematic uncertainties in future weak lensing analyses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

High resolution X-ray spectroscopy of Supergiant HMXB 4U1700-37 during the compact object eclipse.

In this work, we present an analysis of the first observation of the iconic High Mass X-ray Binary 4U 1700-37 with the Chandra High Energy Transmission Gratings during an X-ray eclipse. The goal of the observation was to study the structure/physical conditions in the clumpy stellar wind through high resolution spectroscopy. We find that: a) emission line brightness from K shell transitions, corresponding to near neutral species, directly correlates with continuum illumination. However, these lines do not greatly diminish during eclipse. This is readily explained if fluorescence Kα emission comes from the bulk of the wind. b) The highly ionised Fe xxv and Fe xxvi Lyα diminish during eclipse. Thus, they must be produced in the vicinity of the compact object where log ξ > 3. c) to describe the emission line spectrum, the sum of two self consistent photo ionisation models with low ionisation (log ξ ~ -1) and high ionisation (log ξ ~2.4) is required. From their emission measures, the clump-to-interclump density ratio can be estimated to be nc/ni ~ 300. To fit the complex He-like Si xiii profile, the plasma requires a broadening with vbulk ~ 840 km s-1. Reproducing the observed r ≈ f line fluxes requires the addition of a third collisionally ionised plasma. d) Emission lines widths appear unresolved at the hetg gratings resolution with exception of Silicon. There is no clear radial segregation between (quasi)neutral and ionised species, consistent with cold wind clumps interspersed in a hot rarefied interclump medium.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Type Ia supernova magnitude step from the local dark matter environment

ABSTRACT Residuals in the Hubble diagram at optical wavelengths and host galaxy stellar mass are observed to correlate in type Ia supernovae (SNe Ia) (‘magnitude step’). Among possible progenitor channels for the associated explosions, those based on dark matter (DM) have attracted significant attention, including our recent proposal that ‘normal’ SNe Ia from bare detonations in sub-Chandrasekhar white dwarf stars are triggered by the passage of asteroid-mass primordial black holes (PBHs): the magnitude step could then originate from a brightness dependence on stellar properties, on DM properties, or both. Here, we present a method to estimate the local DM density and velocity dispersion of the environment of SN Ia progenitors. We find a luminosity step of $0.52\pm 0.11\,$ mag corresponding to bins of high versus low DM density in a sample of 222 low-redshift events from The Open Supernova Catalog. We investigate whether the magnitude step can be attributed to local DM properties alone, assuming asteroid-mass PBHs. Given the inverse correlation between SN Ia brightness and PBH mass, an intriguing explanation is a spatially inhomogeneous PBH mass function. If so, a strong mass segregation in the DM density-dependent PBH mass scale is needed to explain the magnitude step. While mass segregation is observed in dense clusters, it is unlikely to be realized on galactic scales. Therefore, if DM consists of asteroid-mass PBHs, the magnitude step is more likely to exist, and dominantly to be attributed to local stellar properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The Davis–Chandrasekhar–Fermi method revisited

ABSTRACT Despite the rich observational results on interstellar magnetic fields in star-forming regions, it is still unclear how dynamically significant the magnetic fields are at varying physical scales, because direct measurement of the field strength is observationally difficult. The Davis–Chandrasekhar–Fermi (DCF) method has been the most commonly used method to estimate the magnetic field strength from polarization data. It is based on the assumption that gas turbulent motion is the driving source of field distortion via linear Alfvén waves. In this work, using MHD simulations of star-forming clouds, we test the validity of the assumption underlying the DCF method by examining its accuracy in the real 3D space. Our results suggest that the DCF relation between turbulent kinetic energy and magnetic energy fluctuation should be treated as a statistical result instead of a local property. We then develop and investigate several modifications to the original DCF method using synthetic observations, and propose new recipes to improve the accuracy of DCF-derived magnetic field strength. We further note that the biggest uncertainty in the DCF analysis may come from the linewidth measurement instead of the polarization observation, especially since the line-of-sight gas velocity can be used to estimate the gas volume density, another critical parameter in the DCF method.

79 ASTRONOMY AND ASTROPHYSICS↗