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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Homoclinic tangles in the DIII-D divertor tokamak

A new approach was developed for the calculation of homoclinic tangles of the primary unperturbed separatrix in divertor tokamaks. This new approach is different than calculating tangles by following single trajectories in phase space [M. V. Berry, Topics in Nonlinear Dynamics (Ed. S. Jorna), Am. Inst. Phys. Conf. Proc. 46, 16-120 (1978)] or calculating the trajectories asymptotically in canonical time [R. K. W. Roeder, B. I. Rapoport, and T. E. Evans, Phys. Plasmas 10, 3796 (2003)]. The approach is to consider an equilibrium manifold as a whole and to calculate how the entire manifold evolves in phase space in time under the influence of perturbations. When the forward moving and the backward moving manifolds meet in a poloidal plane and intersect, they form tangles to preserve the topological invariance of the Hamiltonian system. This approach was applied to the DIII-D tokamak. The low mn, the high mn, the peeling-ballooning modes, and topological noise and field error perturbations were considered. The results of the peeling-ballooning modes were analyzed. It was found that the perturbations create very complicated structures in phase space [A. Punjabi and A. Boozer, Phys. Lett A 378, 2410-2416 (2014); A. Punjabi, Phys. Plasmas 21, 122516 (2014)]. The structure of tangles gives a possible cause for generation of radial electric fields in divertor tokamaks, and the possible consequent drifts, currents, shears, and curvature effects from the resulting complicated electric fields can possibly indicate a path to L to H mode transition [F. Wagner F et al, Phys. Rev. Lett. 49, 1408 (1982)] in divertor tokamaks. During the present period, four (4) refereed paper were published; six (6) contributed papers were presented at the EPS Conference on Plasma Physics and published in the EPS conference proceedings; six (6) contributed poster papers, co-authored with HU undergraduate students, were presented at APS/DPP Annual Meetings; three contributed papers were presented at HU School of Science Annual Research Symposia; four (4) invited talks were given; one talk, co-authored by Dr. Allen Boozer and the PI, was given by Dr. Boozer at the 20th International Stellarator-Heliotron Workshop 2015, in Greifswald, Germany; and four (4) graduate students and nine (9) undergraduate students were mentored and provided research experience in fusion science. For the renewal period, it is planned to work on four (4) new problems. These are: Homoclinic tangles of the separatrices of the DIII-D and the simple map, magnetic topology and homoclinic tangles of separatrices in divertor tokamaks, resonant stellarator divertors, and nonresonant stellarator divertors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Semi-Analytical Hierarchical Bayesian Inference of Nonlinear Model Structure in Stochastic Dynamics: Applied to Compartmental Models of Infectious Diseases

A Bayesian computational framework for parsimonious inference in stochastic nonlinear dynamical systems is presented. This framework enables the concurrent estimation of system states, time-varying parameters, time-invariant parameters, and the optimal sparsity structure of the model parameters. Because differential equation-based models are often simplified mechanistic or phenomenological representations, robust inference from noisy measurement data requires explicit treatment of model error and uncertainty. Model error and time-varying parameters can be represented as random processes, enabling inference while making minimal assumptions about the underlying sources of discrepancy and variability. Adopting stochastic differential equation representations affords the model significant flexibility, but can also render it susceptible to overfitting during statistical inversion, where the inferred model may track noise rather than the underlying signal. To alleviate the effects of overfitting and to enable the discovery of the optimal sparse representation of the time-invariant parameters, a Bayesian sparse learning algorithm is embedded within the framework. This sparse learning framework adopts an approximate hierarchical Bayesian setting defined by a series of semi-analytical expressions. The model structure inference framework is validated using a stochastic compartmental model for tracking and forecasting active cases of an infectious disease. Compartmental models describe population-level infectious disease dynamics through interactions among population fractions grouped by disease state. Mathematically, such models consist of a system of coupled ordinary differential equations. This example adopts an expressive compartmental model that includes multiple possible interactions between disease states, motivated by early uncertainty surrounding COVID-19 reinfection dynamics and their implications for long-term epidemic forecasting. The sparse learning exercise permits the inference of a priori unknown epidemiological dynamics from simulated public health data, discovering the nested compartmental model that optimizes the trade-off between average data-fit and model complexity. It is shown that inducing sparsity among the model parameters eliminates redundant interactions between compartments, equivalently revealing the optimal coupling structure between differential equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Data-informed grid refinement to improve traveltime accuracy in the regional seismic traveltime (RSTT) model

The regional seismic traveltime (RSTT) model predicts traveltimes of regional seismic phases accounting for 3-D structure of the crust and the upper mantle on a global scale. Previous versions of the RSTT model have been implemented using nodes separated by ∼1° spacing across the globe. A regional-scale study using regional Pn and Pg traveltimes across Israel and the Middle East demonstrated that data driven, systematic grid refinement reduces traveltime residuals and enhances resolution of smaller tectonic features in regions having dense ray coverage. High density Pn ray coverage in the western US, Europe, Middle East and East Asia can likewise provide the resolution that allows systematic global grid refinement of the RSTT model. In this study, we use a large number of Pn ray paths originating from events located with an epicentral location uncertainty of 25 km (GT25) or better. We conduct targeted grid refinements at 1.0°, 0.5°, 0.25° and 0.125° on a global scale, producing a refined RSTT model that yields a 21.6 per cent reduction in median event location error in Europe and the Middle East, when compared with the original global RSTT model presented in Begnaud et al. The new model also resolves finer tectonic structures in regions with high Pn ray density.

58 GEOSCIENCES↗
DOE OSTI2017

Mechanism of error-free DNA synthesis across N1-methyl-deoxyadenosine by human DNA polymerase-$\iota$

N1-methyl-deoxyadenosine (1-MeA) is formed by methylation of deoxyadenosine at the N1 atom. 1-MeA presents a block to replicative DNA polymerases due to its inability to participate in Watson-Crick (W-C) base pairing. Here we determine how human DNA polymerase-ι (Pol$\iota$) promotes error-free replication across 1-MeA. Steady state kinetic analyses indicate that Pol$\iota$ is ~100 fold more efficient in incorporating the correct nucleotide T versus the incorrect nucleotide C opposite 1-MeA. To understand the basis of this selectivity, we determined ternary structures of Polι bound to template 1-MeA and incoming dTTP or dCTP. In both structures, template 1-MeA rotates to the syn conformation but pairs differently with dTTP versus dCTP. Thus, whereas dTTP partakes in stable Hoogsteen base pairing with 1-MeA, dCTP fails to gain a “foothold” and is largely disordered. Together, our kinetic and structural studies show how Polι maintains discrimination between correct and incorrect incoming nucleotide opposite 1-MeA in preserving genome integrity.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Influence of Planetary-Gear Structure on the Load Distribution

A method is proposed for determining the load in the gear engagements of a multiflux planetary gear with flexible carrier jaws. The influence of the design and manufacturing errors of the mechanism on the pliability of its components and the nonuniformity of the load distribution over the satellites is determined.

42 ENGINEERING↗
DOE OSTI2024

StructuredFuzzer: Fuzzing Structured Text-Based Control Logic Applications

Rigorous testing methods are essential for ensuring the security and reliability of industrial controller software. Fuzzing, a technique that automatically discovers software bugs, has also proven effective in finding software vulnerabilities. Unsurprisingly, fuzzing has been applied to a wide range of platforms, including programmable logic controllers (PLCs). However, current approaches, such as coverage-guided evolutionary fuzzing implemented in the popular fuzzer American Fuzzy Lop Plus Plus (AFL++), are often inadequate for finding logical errors and bugs in PLC control logic applications. They primarily target generic programming languages like C/C++, Java, and Python, and do not consider the unique characteristics and behaviors of PLCs, which are often programmed using specialized programming languages like Structured Text (ST). Furthermore, these fuzzers are ill suited to deal with complex input structures encapsulated in ST, as they are not specifically designed to generate appropriate input sequences. This renders the application of traditional fuzzing techniques less efficient on these platforms. To address this issue, this paper presents a fuzzing framework designed explicitly for PLC software to discover logic bugs in applications written in ST specified by the IEC 61131-3 standard. The proposed framework incorporates a custom-tailored PLC runtime and a fuzzer designed for the purpose. We demonstrate its effectiveness by fuzzing a collection of ST programs that were crafted for evaluation purposes. We compare the performance against a popular fuzzer, namely, AFL++. The proposed fuzzing framework demonstrated its capabilities in our experiments, successfully detecting logic bugs in the tested PLC control logic applications written in ST. On average, it was at least 83 times faster than AFL++, and in certain cases, for example, it was more than 23,000 times faster.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Materials for Ultra‐Coherent, Mobile, Electron‐Spin Qubits

This research project has had the goal of gaining a better understanding of the physics of electrons bound to the surface of superfluid helium from both experimental and theoretical perspectives. It has particularly been aimed at two areas which had not been well studied: the relaxation and decoherence of the spin of the electrons on the helium surface and how the properties of underlying metallic layers affect the behavior of the electrons when the helium covering the metal is thin. This work is motivated in part by interest in using the spin of these electrons as a quantum bit, or qubit. Low levels of decoherence are advantageous for qubits, and moving the electrons, as one might do in a quantum processor, will be easiest if thin helium films can be employed. It had been suggested that spin decoherence should be very weak for electrons bound to superfluid He, but before this work there have been no quantitative studies of spin relaxation and decoherence. It is especially important to know how moving the electrons across the helium surface would affect their spin coherence. Calculations performed as part of this project show that the Rashba effective magnetic field, the mechanism which limits the spin coherence of mobile electrons in silicon-based devices (an actively pursued qubit technology), is exceptionally weak for electrons bound to helium. This project has identified other decoherence mechanisms which are stronger, but still weak compared to analogous silicon-based structures. Calculated spin coherence times for mobile electrons approach one day, as compared to microseconds in silicon. With coherence times of this magnitude, the spin qubit errors on helium will be completely dominated by errors in the quantum gates. In related work, the possibility of using an artificial spin-orbit interaction (a gradient magnetic field) for quantum operations on the electrons spins was considered. The calculations show that a moderate gradient field, small enough to be generated by a narrow superconducting wire, will enable high-fidelity quantum operations on electrons held in lithographically-defined quantum dots by driving them with a microwave electric field. The spin and motional coherence of the electrons is sufficient to allow high-fidelity 2-qubit quantum operations between electrons in neighboring quantum dots. As an outgrowth of experiments aiming to measure electron spin coherence it was discovered that very high densities of electrons can be stably supported on thin helium films coating ultra-smooth amorphous metallic layers. The measured densities are high enough that the electron system has almost certainly transitioned from an ordered array of electrons, known as a Wigner crystal (ordered by the electrons’ mutual repulsion), to a quantum fluid known as a Fermi liquid. This transition has been a subject of intense interest for over 40 years, since the electron Wigner crystal was first observed with electrons bound to superfluid helium, but it has never been unambiguously observed. Experiments are still underway in these new structures to definitively determine whether true quantum melting of the Wigner crystal has been demonstrated. This work has also catalyzed the development of a new approach for measuring the transport of electrons across very thin helium films, as will be needed for some of the quantum computing applications. The high electron density experiments as well as experiments with electrons bound in quantum dots have led to new techniques which may enable spin coherence measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Antiferromagnetic character of the quantum phase transition in the Hubbard model on the honeycomb lattice

In this work we provide a unified, comprehensive treatment of all operators that contribute to the antiferromagnetic, ferromagnetic, and charge-density-wave structure factors and order parameters of the hexagonal Hubbard Model. We use the Hybrid Monte Carlo algorithm to perform a systematic, carefully controlled analysis in the temporal Trotter error and of the thermodynamic limit. We expect our findings to improve the consistency of Monte Carlo determinations of critical exponents. We perform a data collapse analysis and determine the critical exponent β = 0.898 (37) for the semimetal-Mott insulator transition in the hexagonal Hubbard Model. Our methods are applicable to a wide range of lattice theories of strongly correlated electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Correction of confidence intervals in excess relative risk models using Monte Carlo dosimetry systems with shared errors

Introduction: Measurement errors are ubiquitous in epidemiological studies, especially for doses arising from environmental and occupational exposures, which are difficult to assess. Correction methods for independent measurement errors, have been comprehensively described elsewhere, including regression calibration, simulation extrapolation (SIMEX), etc. However, when exposure estimates are constructed using complicated physical and biological models, uncertainties in the dosimetry system can become very complex. In such systems, uncertainties in some parameters may affect a large group of study participants simultaneously, and hence are “shared” as opposed to independent dosimetric uncertainties. Representing the structure of the uncertainty in the dosimetry by providing multiple realizations of possible dose has been described for several studies. The goal of this paper is to implement, and explore the properties of, a generalized estimating equation-based approach to shared uncertainties based on principles described in an earlier paper. Methods: The effects of shared and unshared dosimetry error on parameter estimates and confidence intervals in a generalized excess relative risk model are examined. A post-hoc correction method is implemented that constructs corrected confidence intervals based on an underlying variance structure described in an earlier paper. In this correction method it is assumed that the estimated slope parameter in a linear excess relative risk model is distributed as a mixture of normal and lognormal components. A simulation study of the behavior of this correction was developed based on multiple realizations provided by the Monte Carlo dosimetry system used for the plutonium exposures in the Mayak Worker Cohort and a risk model with close similarity to that used in analyses of lung cancer data in that cohort. Results: In the simulation study we found that shared dose errors severely degraded the coverage probabilities of confidence limits for the slope parameter in the linear excess relative risk model relating uncertain exposure to lung cancer risk. Using our correction method to adjust the confidence intervals provided much improved coverage probabilities for this parameter. A smaller amount of degradation in confidence interval coverage for other parameters (e.g. those in the baseline and dose modification terms) was noted, and the proposed correction method also improved coverage for these parameters as well. Discussion: Compared to other recently described methods our proposed correction method relies on relatively familiar software to fit dose response models. The basic modeling philosophy described here first uses existing Poisson regression methods to estimate parameters in the excess relative risk model; in this first stage mean dose (computed from the multiple realizations) is used as the independent variable in the regression. Once the model is fit we then correct (widen) the standard errors for all parameters using the proposed correction method. The simulation studies indicate that the methods described here are an important contribution to the available tools for dealing with shared measurement errors in complex risk analysis.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2025

A semi-analytic estimate for the effective sound speed counterterm in the EFTofLSS

The Effective Field Theory of Large Scale Structure (EFTofLSS) has found tremendous success as a perturbative framework for the evolution of large scale structure, and it is now routinely used to compare theoretical predictions against cosmological observations. The model for the total matter field includes one nuisance parameter at 1-loop order, the effective sound speed, which can be extracted by matching the EFT to full N-body simulations. In this work we first leverage the Layzer-Irvine cosmic energy equation to show that the equation of state can be exactly computed with knowledge of the fully nonlinear power spectrum. When augmented with separate universe methods, we show one can estimate the effective sound speed. This estimate is in good agreement with simulation results, with errors at the few tens of percent level. Here, we apply our method to investigate the cosmology dependence of the effective sound speed and to shed light on what cosmic structures shape its value.

Cosmological perturbation theory in GR and beyond↗
DOE OSTI2016

Control of the third dimension in copper-based square-lattice antiferromagnets

Using a mixed-ligand synthetic scheme, we create a family of quasi-two-dimensional antiferromagnets, namely, [Cu(HF 2 )(pyz) 2 ]ClO 4 [pyz = pyrazine], [CuL 2 (pyz) 2 ](ClO 4 ) 2 [L = pyO = pyridine-N-oxide and 4-phpy-O = 4-phenylpyridine-N-oxide. These materials are shown to possess equivalent two-dimensional [Cu(pyz) 2 ] 2+ nearly square layers, but exhibit interlayer spacings that vary from 6.5713 to 16.777 Å, as dictated by the axial ligands. We present the structural and magnetic properties of this family as determined via x-ray diffraction, electron-spin resonance, pulsed- and quasistatic-field magnetometry and muon-spin rotation, and compare them to those of the prototypical two-dimensional magnetic polymer Cu(pyz) 2 (ClO 4 ) 2 . We find that, within the limits of the experimental error, the two-dimensional, intralayer exchange coupling in our family of materials remains largely unaffected by the axial ligand substitution, while the observed magnetic ordering temperature (1.91 K for the material with the HF 2 axial ligand, 1.70 K for the pyO and 1.63 K for the 4-phpy-O) decreases slowly with increasing layer separation. Despite the structural motifs common to this family and Cu(pyz) 2 (ClO 4 ) 2 , the latter has significantly stronger two-dimensional exchange interactions and hence a higher ordering temperature. Here, we discuss these results, as well as the mechanisms that might drive the long-range order in these materials, in terms of departures from the ideal S = 1/2 two-dimensional square-lattice Heisenberg antiferromagnet. In particular, we find that both spin-exchange anisotropy in the intralayer interaction and interlayer couplings (exchange, dipolar, or both) are needed to account for the observed ordering temperatures, with the intralayer anisotropy becoming more important as the layers are pulled further apart.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Representative elementary volume (REV) of cementitious materials from three-dimensional pore structure analysis

The representative elementary volume (REV) is a fundamental property of a material, but no direct measurements exist for cementitious materials. In this paper, the REV of cement pastes with supplementary cementitious materials (GGBS, PFA, SF) was determined by analysing the three-dimensional pore structure (> 0.2 μm) using laser scanning confocal microscopy (LSCM). The effect of axial distortion inherent to LSCM on 3D pore structure was also investigated. A range of 3D pore parameters was measured using skeletonisation, maximal ball and random walker algorithms. Results show that axial distortion has insignificant effects on most parameters except Euler connectivity, average pore and throat volumes and directional diffusion tortuosities. Most pore parameters become independent of sampling volume at ≈ 60{sup 3} μm{sup 3} except diffusion tortuosities and formation factor. The REV for porosity calculated based on a statistical approach at eight realisations and 5% relative error was found to be ≈ 100{sup 3} μm{sup 3}.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Analysis of Integrated Vapor Transport Biases

Abstract High-fidelity analyses and forecasts of integrated vapor transport (VT) are central to the study of Earth’s hydrological cycle as well as high-impact phenomena such as monsoons and atmospheric rivers. The impact of the in-line analysis correction-based additive inflation (ACAI) on IVT biases and forecast errors is examined within the Navy Earth System Prediction Capability (Navy ESPC) global coupled system. The ACAI technique uses atmospheric analysis corrections from the data assimilation system to approximate model bias and as a representation of stochastic model error to simultaneously reduce systematic and random errors and improve ensemble performance. ACAI reduces the global average magnitude of the 7- and 14-day IVT bias by 16%–17% during Northern Hemisphere summer, reaching 70% reductions in some tropical regions. The global average IVT bias reduction is similar to the bias reduction for low-level wind speed bias and considerably smaller than the bias reduction in total precipitable water. The localized regions where ACAI increases IVT bias occur where the control IVT biases change sign and structure with increasing forecast lead time, such as the South Asian monsoon region. Substituting analyzed wind or moisture fields for the forecast fields when calculating the forecast IVT confirms that, on average, wind errors dominate the IVT error calculation in the tropics, although wind and moisture error contributions are comparable in the extratropics. The existence of regions where using either analyzed winds or analyzed moisture increases IVT bias or mean absolute error reveals areas with compensating errors.

Reynolds, Carolyn A.↗
DOE OSTI2016

Direct numerical simulations in solid mechanics for quantifying the macroscale effects of microstructure and material model-form error

Two fundamental approximations in macroscale solid-mechanics modeling are (1) the assumption of scale separation in homogenization theory and (2) the use of a macroscopic plasticity material model that represents, in a mean sense, the multitude of inelastic processes occurring at the microscale. With the goal of quantifying the errors induced by these approximations on engineering quantities of interest, we perform a set of direct numerical simulations (DNS) in which polycrystalline microstructures are embedded throughout a macroscale structure. The largest simulations model over 50,000 grains. The microstructure is idealized using a randomly close-packed Voronoi tessellation in which each polyhedral Voronoi cell represents a grain. An face centered cubic crystal-plasticity model is used to model the mechanical response of each grain. The overall grain structure is equiaxed, and each grain is randomly oriented with no overall texture. The detailed results from the DNS simulations are compared to results obtained from conventional macroscale simulations that use homogeneous isotropic plasticity models. The macroscale plasticity models are calibrated using a representative volume element of the idealized microstructure. Furthermore, we envision that DNS modeling will be used to gain new insights into the mechanics of material deformation and failure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors

KRAS has long been referred to as an ‘undruggable’ target due to its high affinity for its cognate ligands (GDP and GTP) and its lack of readily exploited allosteric binding pockets. Recent progress in the development of covalent inhibitors of KRAS G12C has revealed that occupancy of an allosteric binding site located between the α3-helix and switch-II loop of KRAS G12C —sometimes referred to as the ‘switch-II pocket’—holds great potential in the design of direct inhibitors of KRAS G12C . In studying diverse switch-II pocket binders during the development of sotorasib (AMG 510), the first FDA-approved inhibitor of KRAS G12C , we found the dramatic conformational flexibility of the switch-II pocket posing significant challenges toward the structure-based design of inhibitors. Here, we present our computational approaches for dealing with receptor flexibility in the prediction of ligand binding pose and binding affinity. For binding pose prediction, we modified the covalent docking program CovDock to allow for protein conformational mobility. This new docking approach, termed as FlexCovDock, improves success rates from 55 to 89% for binding pose prediction on a dataset of 10 cross-docking cases and has been prospectively validated across diverse ligand chemotypes. For binding affinity prediction, we found standard free energy perturbation (FEP) methods could not adequately handle the significant conformational change of the switch-II loop. We developed a new computational strategy to accelerate conformational transitions through the use of targeted protein mutations. Using this methodology, the mean unsigned error (MUE) of binding affinity prediction were reduced from 1.44 to 0.89 kcal/mol on a set of 14 compounds. These approaches were of significant use in facilitating the structure-based design of KRAS G12C inhibitors and are anticipated to be of further use in the design of covalent (and noncovalent) inhibitors of other conformationally labile protein targets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Fracture Toughness Evaluation for Spent Nuclear Fuel Clad Systems Using Spiral Notch Torsion Fracture Toughness Test

Many radioactive materials within the nuclear fuel cycle present a significant hazard. Such materials include spent nuclear fuel, high-level waste, legacy waste and other nuclear materials. These materials are often held in long-term storage as an interim stage within their lifecycle, including reuse or disposal. Safety and security of spent nuclear fuel (SNF) interim storage installations and follow-on SNF transportations to its final repository sites are very important, due to a great concentration of fission products, actinides and activation products. Fracture mechanics approach in applying to SNF system reliability investigation, especially for the high burn up (HBU) SNF, during SNF long term dry storage or SNF transportation is necessary due to the inherited flaws and inhomogeneity structures existed in a SNF system from the reactor operation. For instance, such as hydride and oxide formation, surface flaw induced by SNF assembly contact interactions, or internal flaws induced by pellet-clad mechanical interaction (PCMI). However, none of the existing fracture toughness data deal with fuel cladding specific geometry or SNF material conditions, such as cladding structure with the segment fuel pellets configuration and the PCMI mechanism. Consequently, the application of existing fracture toughness data to SNF system reliability investigation can be error prone; thus, the development of an industry-wide consensus fracture mechanics approach is needed. The objective of this research is to develop an in-situ fracture mechanics testing protocol, including the associated analytical procedure, that is suitable for evaluating the SNF fracture toughness. Fracture toughness data was obtained under quasi-static fracture loading using Oak Ridge National Laboratory (ORNL) developed Spiral Notch Torsion Test (SNTT) technology carried out on a biaxial tension/torsion tester. These data will be used to support SNF reliability investigation during long-tern SNF dry storage stage or in the follow-on SNF system transport to the final repository sites. SNTT has been a recent breakthrough in measuring fracture toughness for different materials, including metals, ceramics, concrete and polymers composites. Due to its high geometry constraint and unique loading condition, SNTT can be used to measure the fracture toughness with smaller specimens without concern of size effects. The application of SNTT to brittle materials has been proved to be successful. The micro-cracks induced by original notches in brittle materials could ensure crack growth in SNTT samples. Therefore, no fatigue pre cracks are needed for brittle materials specimens. The application of SNTT to the ductile material to generate valid toughness data will require a test sample with sufficient pre-crack length to increase the sample localized constraint at crack front. Fatigue pre-crack growth techniques with the associated compliance function estimated was developed for estimating the crack penetration depth to monitor the fatigue crack growth evolution. In order to extend SNTT approach to a thin shell cladding structure material, a new testing protocol and the associated analytical procedure for estimating the SNF fracture toughness was developed. The detailed SNTT approach and its estimated fracture toughness for the Zr-4 cladding structure with segment alumina inserts are presented in this report. The SNTT test results indicate that SNTT method is a reliable test approach with good repeatability in applying to Zr-4 cladding material. For the medium and the short crack length, the estimate J Q upon fracture for the baseline Zr-4 cladding is at 285.7 lb/in with 2-sigma uncertainty of 18.59 lb/in., and the associated K Q is at 61.4 Ksi√in. For a long crack length, the crack initialization orientation is apparently deviated from the principle tensile stress contour – 45° spiral crack front (i.e., Mode I + Mode III failure mechanism); and the estimated J Q is at 108 lb/in., the associated K Q is at 37.7 Ksi√in. The estimate Mode I J Q (along the 45° pitch principle tensile stress contour) is at 200 lb/in.; which indicate a significant reduction in the fracture toughness in a tubing structure under mixed mode loading condition, Mode I + Mode III, compared to that of Mode I (tensile stress dominated) alone.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2018

Radiation defect dynamics in 3 C -, 4 H -, and 6 H -SiC studied by pulsed ion beams

Radiation damage behavior of SiC depends on its lattice structure. Here, we use a pulsed-ion-beam method to study defect interaction dynamics in 6H-SiC and damage buildup in 4H- and 6H-SiC irradiated at 100 °C with 500 keV Ar ions. These results are compared with previously reported data for Ar-ion-irradiated 3C- and 4H-SiC. We find that, for these irradiation conditions, damage buildup in 3C- and 6H-SiC is statistically indistinguishable and is significantly more efficient than in 4H-SiC. Within a stimulated amorphization model, 4H-SiC is described by a reduced amorphization cross-section constant, while the point defect cluster production cross-section is the same (within experimental errors) for the three polytypes studied. Moreover, 4H-SiC exhibits slower defect relaxation dynamics than 3C- and 6H-SiC. These results clearly demonstrate the importance of the lattice structure in damage buildup and defect interaction dynamics in SiC.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Noise dynamics of quantum annealers: estimating the effective noise using idle qubits

Quantum annealing is a type of analog computation that aims to use quantum mechanical fluctuations in search of optimal solutions of QUBO (quadratic unconstrained binary optimization) or, equivalently, Ising problems. Since NP-hard problems can in general be mapped to Ising and QUBO formulations, the quantum annealing paradigm has the potential to help solve various NP-hard problems. Current quantum annealers, such as those manufactured by D-Wave Systems, Inc. have various practical limitations including the size (number of qubits) of the problem that can be solved, the qubit connectivity, and error due to the environment or system calibration, which can reduce the quality of the solutions. Typically, for an arbitrary problem instance, the corresponding QUBO (or Ising) structure will not natively embed onto the available qubit architecture on the quantum chip. Thus, in these cases, a minor embedding of the problem structure onto the device is necessary. However, minor embeddings on these devices do not always make use of the full sparse chip hardware graph, and a large portion of the available qubits stay unused during quantum annealing. In this work, we embed a disjoint random QUBO on the unused parts of the chip alongside the QUBO to be solved, which acts as an indicator of the solution quality of the device over time. Using experiments on three different D-Wave quantum annealers, we demonstrate that (i) long term trends in solution quality exist on the D-Wave device, and (ii) the unused qubits can be used to measure the current level of noise of the quantum system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗