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DOE OSTI2016

Analyzing the scale of the bainitic ferrite plates by XRD, SEM and TEM

Since the major strengthening mechanisms in nanocrystalline bainitic steels arise from the exceptionally small size of the bainitc ferrite plate, accurate determination of this parameter is fundamental for quantitative relating the microstructure to the mechanical properties. In this work, the thickness of the bainitic ferrite subunits obtained by different bainitic heat treatments was determined in two steels, with carbon contents of 0.3 and 0.7 wt.%, from SEM and TEM micrographs. As these measurements were made on 2D images taken from random sections, the method includes some stereological correction factors to obtain accurate information. Finally, the determined thicknesses of bainitic ferrite plates were compared with the crystallite size calculated from the analysis of X-ray diffraction peak broadening. Although in some case the values obtained for crystallite size and plate thickness can be similar, this study confirms that indeed they are two different parameters. - Highlights: •Bainitic microstructure in a nanostructured and sub-micron steel •Bainitic ferrite plate thickness measured by SEM and TEM •Crystallite size determined by X-ray analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Energy and mechanical properties predictions in Fe-Ni binary system by ab initio calculations

Here, the fcc random solid solutions in Fe-Ni binary system were investigated using ab initio calculations. Density functional theory (DFT) was applied along with supercells generated by the Special Quasi-Random Structure (SQS) method to predict the enthalpy of mixing and magnetic and elastic properties. The results were compared with relevant experimental and computational data produced by other groups. The effect of SQS supercell size and relaxation procedure on the predicted properties of the alloys were also studied. Our calculations show that 16-atoms SQS model provides adequate approach to the mixing energy of the alloy. However, calculation of mechanical properties requires larger supercell. Excellent agreement between experimental and calculated elastic properties was found in fcc region of Fe-Ni system.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Probabilistic evolution of stochastic dynamical systems: A meso-scale perspective

Stochastic dynamical systems arise naturally across nearly all areas of science and engineering. Typically, a dynamical system model is based on some prior knowledge about the underlying dynamics of interest in which probabilistic features are used to quantify and propagate uncertainties associated with the initial conditions, external excitations, etc. From a probabilistic modeling standing point, two broad classes of methods exist, i.e. macro-scale methods and micro-scale methods. Classically, macro-scale methods such as statistical moments-based strategies are usually too coarse to capture the multi-mode shape or tails of a non-Gaussian distribution. Micro-scale methods such as random samples-based approaches, on the other hand, become computationally very challenging in dealing with high-dimensional stochastic systems. In view of these potential limitations, a meso-scale scheme is proposed here that utilizes a meso-scale statistical structure to describe the dynamical evolution from a probabilistic perspective. The significance of this statistical structure is twofold. First, it can be tailored to any arbitrary random space. Second, it not only maintains the probability evolution around sample trajectories but also requires fewer meso-scale components than the micro-scale samples. To demonstrate the efficacy of the proposed meso-scale scheme, a set of examples of increasing complexity are provided. Connections to the benchmark stochastic models as conservative and Markov models along with practical implementation guidelines are presented.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Optimization of Random Phase Approximation Calculations for Improved Energies of Molecules, Solids, and Surfaces

We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA through an optimized choice of reference orbitals and energy components, rather than a modification of the RPA correlation functional itself. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation energy, which is then scaled by a constant. Comprehensive benchmarks across molecules, bulk solids, and surface systems demonstrate that optRPA26 consistently achieves high accuracy, with mean absolute errors of 0.05 eV for W4-11-RE reaction energies, 0.07 eV for cohesive energies, 0.09 eV for metal oxide formation energies, 0.11–0.12 eV for adsorption of small molecules on metals, and 0.06 eV for adsorption on oxides. In addition, optRPA26 correctly captures phase stability in metal oxides and magnetic metals. The optRPA26 approach can be run using standard RPA implementations, highlighting its potential as a general-purpose reference method that can accurately capture covalent, ionic, metallic, and van der Waals bonding in molecules, solids, and interfaces.

Adsorption↗

DOE OSTI2019

Dual-barcoded shotgun expression library sequencing for high-throughput characterization of functional traits in bacteria

A major challenge in genomics is the knowledge gap between sequence and its encoded function. Gain-of-function methods based on gene overexpression are attractive avenues for phenotype-based functional screens, but are not easily applied in high-throughput across many experimental conditions. Here, we present Dual Barcoded Shotgun Expression Library Sequencing (Dub-seq), a method that uses random DNA barcodes to greatly increase experimental throughput. As a demonstration of this approach, we construct a Dub-seq library with Escherichia coli genomic DNA, performed 155 genome-wide fitness assays in 52 experimental conditions, and identified overexpression phenotypes for 813 genes. We show that Dub-seq data is reproducible, accurately recapitulates known biology, and identifies hundreds of novel gain-of-function phenotypes for E. coli genes, a subset of which we verified with assays of individual strains. Dub-seq provides complementary information to loss-of-function approaches and will facilitate rapid and systematic functional characterization of microbial genomes.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2012

Invited Review Article: Physics and Monte Carlo techniques as relevant to cryogenic, phonon, and ionization readout of Cryogenic Dark Matter Search radiation detectors

This review discusses detector physics and Monte Carlo techniques for cryogenic, radiation detectors that utilize combined phonon and ionization readout. A general review of cryogenic phonon and charge transport is provided along with specific details of the Cryogenic Dark Matter Search detector instrumentation. In particular, this review covers quasidiffusive phonon transport, which includes phonon focusing, anharmonic decay, and isotope scattering. The interaction of phonons in the detector surface is discussed along with the downconversion of phonons in superconducting films. The charge transport physics include a mass tensor which results from the crystal band structure and is modeled with a Herring-Vogt transformation. Charge scattering processes involve the creation of Neganov-Luke phonons. Transition-edge-sensor (TES) simulations include a full electric circuit description and all thermal processes including Joule heating, cooling to the substrate, and thermal diffusion within the TES, the latter of which is necessary to model normal-superconducting phase separation. Relevant numerical constants are provided for these physical processes in germanium, silicon, aluminum, and tungsten. Random number sampling methods including inverse cumulative distribution function (CDF) and rejection techniques are reviewed. To improve the efficiency of charge transport modeling, an additional second order inverse CDF method is developed here along with an efficient barycentric coordinate sampling method of electric fields. Results are provided in a manner that is convenient for use in Monte Carlo and references are provided for validation of these models.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2014

Experimental sloshing pressure impacts in ensemble domain: Transient and stationary statistical characteristics

The present paper focuses on the analysis of impact pressure registrations from repeated model scale sloshing experiments under harmonic rotational excitation. A series of more than 100 experiments, each one encompassing more than 100 impact events, has been conducted seeking the highest feasible repeatability. Different excitation periods, that cover the main features of the impact dynamics, have been considered in a preliminary screening, describing the main features of the impact dynamics. Since, even under a nominally deterministic excitation, the pressure at each impact is characterized by a high variability, a statistical approach is used treating the impact pressure as a stochastic process. For one selected excitation period, the statistical analysis focuses on the ensemble distribution of the maximum pressure during each impact event. Particular attention is given to the evolution of such distributions, in order to detect the variations in the statistical characteristics of the process. This is achieved by, first, identifying the presence and the length of the transient phase and, second, by characterizing the process at stationary state. The statistics of impact pressure for different peaks are discussed mostly in the ensemble domain. Linking the latter with the time domain analysis is made by checking that the problem can be considered “practically ergodic.” The “practical ergodicity” of the process is dealt with by checking to what extent steady state ensemble statistical information can be obtained from a single long run experiment. Statistical checks for correlation and independence of maximum impact pressures are also carried out to test the hypothesis of independent identically distributed random variables. The method of analysis presented in this paper through the considered example case is general in nature and is considered to be highly portable. In particular, it is considered to allow for a more thorough understanding of non-deterministic events such as those considered herein, by looking at them from a sound statistical perspective. The thorough description of the whole experimental setup makes the presented data suitable for comparison purposes and for validation of theoretical/numerical approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

PROPAGATION OF SEISMIC WAVES THROUGH A SPATIO-TEMPORALLY FLUCTUATING MEDIUM: HOMOGENIZATION

Measurements of seismic wave travel times at the photosphere of the Sun have enabled inferences of its interior structure and dynamics. In interpreting these measurements, the simplifying assumption that waves propagate through a temporally stationary medium is almost universally invoked. However, the Sun is in a constant state of evolution, on a broad range of spatio-temporal scales. At the zero-wavelength limit, i.e., when the wavelength is much shorter than the scale over which the medium varies, the WKBJ (ray) approximation may be applied. Here, we address the other asymptotic end of the spectrum, the infinite-wavelength limit, using the technique of homogenization. We apply homogenization to scenarios where waves are propagating through rapidly varying media (spatially and temporally), and derive effective models for the media. One consequence is that a scalar sound speed becomes a tensorial wave speed in the effective model and anisotropies can be induced depending on the nature of the perturbation. The second term in this asymptotic two-scale expansion, the so-called corrector, contains contributions due to higher-order scattering, leading to the decoherence of the wave field. This decoherence may be causally linked to the observed wave attenuation in the Sun. Although the examples we consider here consist of periodic arrays of perturbations to the background, homogenization may be extended to ergodic and stationary random media. This method may have broad implications for the manner in which we interpret seismic measurements in the Sun and for modeling the effects of granulation on the scattering of waves and distortion of normal-mode eigenfunctions.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Effect Modification by Age on the Benefit or Harm of Antihypertensive Treatment for Elderly Hypertensives: A Systematic Review and Meta-analysis

Abstract BACKGROUND The influence of age on balance of benefit vs. potential harm of blood pressure (BP)-lowering therapy for elderly hypertensives is unclear. We evaluated the modifying effects of age on BP lowering for various adverse outcomes in hypertensive patients older than 60 years without specified comorbidities. METHODS All relevant randomized controlled trials (RCTs) were systematically identified. Coronary heart disease, stroke, heart failure (HF), cardiovascular death, major adverse cardiovascular events (MACE), renal failure (RF), and all-cause death were assessed. Meta-regression analysis was used to explore the relationship between achieved systolic BP (SBP) and the risk of adverse events. Random-effects meta-analysis was used to pool the estimates. RESULTS Our study included 18 RCTs (n = 53,993). Meta-regression analysis showed a lower achieved SBP related with a lower risk of stroke and cardiovascular death, but an increased risk of RF. The regression slopes were comparable between populations stratifying by age 75 years. In subgroup analysis, the relative risks of a more aggressive BP lowering strategy were similar between patients aged older or less than 75 years for all outcomes except for RF (P for interaction = 0.02). Compared to treatment with final achieved SBP 140–150 mm Hg, a lower achieved SBP (<140 mm Hg) was significantly associated with decreased risk of stroke (relative risk = 0.68; 95% confidence interval = 0.55–0.85), HF (0.77; 0.60–0.99), cardiovascular death (0.68; 0.52–0.89), and MACE (0.83; 0.69–0.99). CONCLUSIONS To treat hypertension in the elderly, age had trivial effect modification on most outcomes, except for renal failure. Close monitoring of renal function may be warranted in the management of elderly hypertension.

Huang, Chi-Jung↗

DOE OSTI2018

MicroPheno: predicting environments and host phenotypes from 16S rRNA gene sequencing using a k-mer based representation of shallow sub-samples

Microbial communities play important roles in the function and maintenance of various biosystems, ranging from the human body to the environment. A major challenge in microbiome research is the classification of microbial communities of different environments or host phenotypes. The most common and cost-effective approach for such studies to date is 16S rRNA gene sequencing. Recent falls in sequencing costs have increased the demand for simple, efficient and accurate methods for rapid detection or diagnosis with proved applications in medicine, agriculture and forensic science. We describe a reference- and alignment-free approach for predicting environments and host phenotypes from 16S rRNA gene sequencing based on k-mer representations that benefits from a bootstrapping framework for investigating the sufficiency of shallow sub-samples. Deep learning methods as well as classical approaches were explored for predicting environments and host phenotypes. A k-mer distribution of shallow sub-samples outperformed Operational Taxonomic Unit (OTU) features in the tasks of body-site identification and Crohn’s disease prediction. Aside from being more accurate, using k-mer features in shallow sub-samples allows (i) skipping computationally costly sequence alignments required in OTU-picking and (ii) provided a proof of concept for the sufficiency of shallow and short-length 16S rRNA sequencing for phenotype prediction. In addition, k-mer features predicted representative 16S rRNA gene sequences of 18 ecological environments, and 5 organismal environments with high macro-F1 scores of 0.88 and 0.87. For large datasets, deep learning outperformed classical methods such as Random Forest and Support Vector Machine.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2011

Density response of a trapped Fermi gas: A crossover from the pair vibration mode to the Goldstone mode

We consider the density response of a trapped two-component Fermi gas. Combining the Bogoliubov-deGennes method with the random phase approximation allows the study of both collective and single-particle excitations. Calculating the density response across a wide range of interactions, we observe a crossover from a weakly interacting pair vibration mode to a strongly interacting Goldstone mode. The crossover is associated with a depressed collective mode frequency and an increased damping rate, in agreement with density response experiments performed in strongly interacting atomic gases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Doping evolution of charge and spin excitations in two-leg Hubbard ladders: Comparing DMRG and FLEX results [Doping evolution of charge and spin excitations in two-leg Hubbard ladders: Comparing DMRG and RPA+FLEX results]

Here, we study the magnetic and charge dynamical response of a Hubbard model in a two-leg ladder geometry using the density matrix renormalization group (DMRG) method and the random phase approximation within the fluctuation-exchange approximation (FLEX). Our calculations reveal that FLEX can capture the main features of the magnetic response from weak up to intermediate Hubbard repulsion for doped ladders, when compared with the numerically exact DMRG results. However, while at weak Hubbard repulsion both the spin and charge spectra can be understood in terms of weakly interacting electron-hole excitations across the Fermi surface, at intermediate coupling DMRG shows gapped spin excitations at large momentum transfer that remain gapless within the FLEX approximation. For the charge response, FLEX can only reproduce the main features of the DMRG spectra at weak coupling and high doping levels, while it shows an incoherent character away from this limit. Overall, our analysis shows that FLEX works surprisingly well for spin excitations at weak and intermediate Hubbard U values even in the difficult low-dimensional geometry such as a two-leg ladder. Finally, we discuss the implications of our results for neutron scattering and resonant inelastic x-ray scattering experiments on two-leg ladder cuprate compounds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Uncertainty quantification for neutrino opacities in core-collapse supernovae and neutron star mergers

We perform an extensive study of the correlations between the neutrino-nucleon inverse mean free paths (IMFPs) and the underlying equation of states (EoSs). Strong interaction uncertainties in the neutrino mean free path are investigated in different density regimes. The nucleon effective mass, the nucleon chemical potentials, and the residual interactions in the medium play an important role in determining neutrino-nucleon interactions in a density-dependent manner. Here we study how the above quantities are constrained by an EoS consistent with (i) nuclear mass measurements, (ii) proton-proton scattering phase shifts, and (iii) neutron star observations. We then study the uncertainties of both the charged current and the neutral current neutrino-nucleon inverse mean free paths due to the variation of these quantities, using the Hartree-Fock+random phase approximation method. Finally, we calculate the Pearson correlation coefficients between (i) the EoS-based quantities and the EoS-based quantities; (ii) the EoS-based quantities and the IMFPs; (iii) the IMFPs and the IMFPs. We find a strong impact of residual interactions on neutrino opacity in the spin and spin-isospin channels, which are not well constrained by current nuclear modelings.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Calculated fission-fragment yield systematics in the region 74 <=Z <= 94 and 90 <=N <= 150

Background: In the seminal experiment by Schmidt et al . [Nucl. Phys. A 665 , 221 (2000)] in which fission-fragment charge distributions were obtained for 70 nuclides, asymmetric distributions were seen above nucleon number A ≈ 226 and symmetric ones below. Because asymmetric fission had often loosely been explained as a preference for the nucleus to always exploit the extra binding of fragments near ¹³²Sn it was assumed that all systems below A ≈ 226 would fission symmetrically because available isotopes do not have a proton-to-neutron Z/N ratio that allows division into fragments near ¹³²Sn. But the finding by Andreyev et al . [Phys. Rev. Lett. 105 , 252502 (2010)] did not conform to this expectation because the compound system ¹⁸⁰Hg was shown to fission asymmetrically. It was suggested that this was a new type of asymmetric fission, because no strong shell effects occur for any possible fragment division. Purpose: We calculate a reference database for fission-fragment mass yields for a large region of the nuclear chart comprising 987 nuclides. A particular aim is to establish whether ¹⁸⁰Hg is part of a contiguous region of asymmetric fission, and if so, its extent, or if not, in contrast to the actinides, there are scattered smaller groups of nuclei that fission asymmetrically in this area of the nuclear chart. Methods: We use the by now well benchmarked Brownian shape-motion method and perform random walks on the previously calculated five-dimensional potential-energy surfaces. The calculated shell corrections are damped out with energy according to a prescription developed earlier. Results: We have obtained a theoretical reference database of fission-fragment mass yields for 987 nuclides. These results show an extended region of asymmetric fission with approximate extension 74 ≤ Z ≤ 85 and 100 ≤ N ≤ 120. The calculated yields are highly variable. We show 20 representative plots of these variable features and summarize the main aspects of our results in terms of “nuclear-chart” plots showing calculated degrees of asymmetry versus N and Z. Conclusions: Experimental data in this region are rare: only ten or so yield distributions have been measured, some with very limited statistics. We agree with several measurements with higher statistics. Regions where there might be differences between our calculated results and measurements lie near the calculated transition line between symmetric and asymmetric fission. To draw more definite conclusions about the accuracy of the present implementation of the Brownian shape-motion approach in this region experimental data, with reliable statistics, for a fair number of suitably located additional nuclides are clearly needed. Because the nuclear potential-energy structure is so different in this region compared to the actinide region, additional experimental data together with fission theory studies that incorporate additional, dynamical aspects should provide much new insight.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Random coordinate descent: A simple alternative for optimizing parameterized quantum circuits

Variational quantum algorithms rely on the optimization of parameterized quantum circuits in noisy settings. The commonly used back-propagation procedure in classical machine learning is not directly applicable in this setting due to the collapse of quantum states after measurements. Thus, gradient estimations constitute a significant overhead in a gradient-based optimization of such quantum circuits. This paper introduces a random coordinate descent algorithm as a practical and easy-to-implement alternative to the full gradient descent algorithm. This algorithm only requires one partial derivative at each iteration. Motivated by the behavior of measurement noise in the practical optimization of parameterized quantum circuits, this paper presents an optimization problem setting that is amenable to analysis. Under this setting, the random coordinate descent algorithm exhibits the same level of stochastic stability as the full gradient approach, making it as resilient to noise. The complexity of the random coordinate descent method is generally no worse than that of the gradient descent and can be much better for various quantum optimization problems with anisotropic Lipschitz constants. Theoretical analysis and extensive numerical experiments validate our findings. Published by the American Physical Society 2024

Ding, Zhiyan (ORCID:000000018863403X)↗

DOE OSTI2015

SU-E-J-177: A Computational Approach for Determination of Anisotropic PTV Margins Based On Statistical Shape Analysis for Prostate Cancer Radiotherapy

Purpose: Our aim of this study was to propose a computational approach for determination of anisotropic planning target volume (PTV) margins based on statistical shape analysis with taking into account time variations of clinical target volume (CTV) shapes for the prostate cancer radiation treatment planning (RTP). Methods: Systematic and random setup errors were measured using orthogonal projection and cone beam computed tomography (CBCT) images for data of 20 patients, who underwent the intensity modulated radiation therapy for prostate cancer. The low-risk, intermediate-risk, and high-risk CTVs were defined as only a prostate, a prostate plus proximal 1-cm seminal vesicles, and a prostate plus proximal 2-cm seminal vesicles, respectively. All CTV regions were registered with a reference CTV region with a median volume to remove the effect of the setup errors, and converted to a point distribution models. The systematic and random errors for translations of CTV regions were automatically evaluated by analyzing the movements of centroids of CTV regions. The random and systematic errors for shape variations of CTV regions were obtained from covariance matrices based on point distributions for the CTV contours on CBCT images of 72 fractions of 10 patients. Anisotropic PTV margins for 6 directions (right, left, anterior, posterior, superior and inferior) were derived by using Yoda’s PTV margin model. Results: PTV margins with and without shape variations were 5.75 to 8.03 mm and 5.23 to 7.67 mm for low-risk group, 5.87 to 8.33 mm and 5.23 to 7.67 mm for intermediate-risk group, and 5.88 to 8.25 mm and 5.29 to 7.82 mm for highrisk group, respectively. Conclusion: The proposed computational approach could be feasible for determination of the anisotropic PTV margins with taking into account CTV shape variations for the RTP.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

SU-F-T-150: Comparing Normal Tissue Irradiated Volumes for Proton Vs. Photon Treatment Plans On Lung Patients

Purpose: The aim of this work is to compare the “irradiated volume” (IRV) of normal tissues receiving 5, 20, 50, 80 and 90% or higher of the prescription dose with passively scattered proton therapy (PSPT) vs. IMRT of lung cancer patients. The overall goal of this research is to understand the factors affecting outcomes of a randomized PSPT vs. IMRT lung trial. Methods: Thirteen lung cancer patients, selected randomly, were analyzed. Each patient had PSPT and IMRT 74 Gy (RBE) plans meeting the same normal tissue constraints generated. IRVs were created for pairs of IMRT and PSPT plans on each patient. The volume of iGTV, (respiratory motion-incorporated GTV) was subtracted from each IRV to create normal tissue irradiated volume IRVNT. The average of IRVNT DVHs over all patients was also calculated for both modalities and inter-compared as were the selected dose-volume indices. Probability (p value) curves were calculated based on the Wilcoxon matched-paired signed-rank test to determine the dose regions where the statistically significant differences existed. Results: As expected, the average 5, 20 and 50% IRVNT’s for PSPT was found to be significantly smaller than for IMRT (p < 0.001, 0.01, and 0.001 respectively). However, the average 90% IRVNT for PSPT was greater than for IMRT (p = 0.003) presumably due to larger penumbra of protons and the long range of protons in lower density media. The 80% IRVNT for PSPT was also larger but not statistically distinguishable (p = .224). Conclusion: PSPT modality has smaller irradiated volume at lower doses, but larger volume at high doses. A larger cohort of lung patients will be analyzed in the future and IRVNT of patients treated with PSPT and IMRT will be compared to determine if the irradiated volumes (the magnitude of “dose bath”) correlate with outcomes.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2010

Boson random point processes and condensation

This is a short survey of the Boson Random Point Processes method and its application to the mean-field interacting boson gas trapped by a weak harmonic potential.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗