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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Demonstration of CFD to support the coupled analysis of a reactor pressure vessel subjected to pressurized thermal shock

The structural components that comprise nuclear reactors and their supporting structures are subjected to harsh operating environments that can challenge their integrity, especially after exposure for extended duration or under accident condition. As one of the most significant components of a reactor, the Reactor Pressure Vessel (RPV) is exposed to an aggressive environment during the operation time (e.g. more than 40 years). Aging degradation mechanisms (e.g. thermo-fatigue) could grow initial defects up to a critical size, increasing the susceptibility to failure in the RPV. The conventional methods are mostly based on simple crack and structure geometries. Very limited studies consider the real conditions of the RPV subjected to a thermal shock due to a Loss of Coolant Accident (LOCA). During a LOCA event, the most severe conditions take place when the emergency core cooling (ECC) water is injected inside the cold legs filled initially with hotter water and/or steam. The rapid cooling of the down-comer and the internal RPV surface followed probably by re-pressurization of the RPV causes large temperature gradients and variation of pressure which induces thermal-mechanical stresses. In order to develop the model for integrity assessment of a reactor pressure vessel (RPV) subjected to pressurized thermal shock (PTS), a multi-physics simulation, which includes the thermo-hydraulic, thermo-mechanical and fracture mechanics analyses is necessary. The prediction of the temperature field is achieved by using computational fluid dynamics (CFD) simulation. In this report, a demonstration CFD standalone simulation is performed to support coupled analysis for Reactor Pressure Vessel (RPV) subjected to Pressurized Thermal Shock (PTS). The study use a simplified computational domain to represents a real RPV. The purpose of the study is to demonstrate the transient temperature response of RPV to ECC injection. The CFD model is built in a robust and efficient way for further coupled calculation. The next steps of this work, including the coupled thermal and tensor mechanics capabilities using Cardinal are expected to be complete by the end of FY21 for the demo problem. After this, into FY22, the capability will be demonstrated for a realistic RPV.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

Designs and Results from Three New Borehole Optical Fiber Tensor Strainmeters

The time evolving strain field contains a wealth of information that can be used to interpret subsurface behavior. For example, injecting or removing fluids from reservoirs or aquifers causes deformation that can be used as a diagnostic signal in some cases, while it can interfere with geodetic interpretations in other cases. We've recently completed a field study that demonstrated the feasibility of measuring the strain tensor at a depth of 30 m caused by injection into a reservoir at 530 m depth. The observed strain signals were interpreted using four independent analytic and numerical methods that resulted in estimates of the poroelastic properties and geometry of the reservoir that was consistent with data from well logs. However, studies like these are only possible if these deformations can be reliably measured

DeWolf, Scott↗
DOE OSTI2018

Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction

Here, we present a reduced scaling formulation of the state specific complete active space second-order perturbation method (CASPT2) requiring O( N 4 ) operations and O( N 2 ) memory for a fixed active space, where N is proportional to system size. Motivated by the properties of the Kronecker sum, we introduce the supporting subspace technique (SST), which decomposes the CASPT2 linear equations into two parts: a single-reference MP2 energy term using dressed orbitals, plus a reduced linear system with dimension scaling as O( N 2 ). Together with Laplace quadrature, the SST allows us to reformulate CASPT2 using a MP2 energy computation and Fock builds. By further applying the tensor hyper-contraction (THC) approximation, the MP2-like term can be computed with O( N 4 ) operations, and the remainder can be solved with O( N 3 ) operations using the preconditioned conjugate gradient method. This is the first application of THC in the context of multi-reference methods. We also developed an efficient implementation of the method by utilizing graphical processing units and exploiting spatial sparsity in tensor operations. We benchmark the accuracy of the new method against conventional CASPT2 for reactions in the gas phase. We apply the new method to Menshutkin S N 2 reactions in carbon nanotubes, demonstrating the feasibility of CASPT2 calculations with O(100) atoms.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Interpreting the Strain Tensor During Injection into a Reservoir

A suite of well tests was conducted to evaluate the feasibility of measuring and interpreting the strain tensor during injection. Water was injected at 1 liter/s for a few days to a few weeks into a well completed at a depth of 530 m in the Bartlesville sandstone in the North Avant Field in Oklahoma. The strain tensor was measured using strainmeters at a depth of 30m and a distance of 220m from the well. We used a Gladwin strainmeter, a state-of-the-art geodetic strainmeter, as well as novel borehole strainmeters developed for the project. After processing, the horizontal strains were tensile and the vertical strain was compressive during injection. The radial strain was less than the circumferential strain. Strain magnitudes increased during injection and recovered afterward. The strain rate was as fast as 100 nanostrain/d at the start of injection, and decreased to 10 nanostrain/d after a few days. The normal strain signals were approximately proportional to the log of time during the first few days of injection, and the semi-log slope was 50 to 75 nanostrain. Data from the Gladwin strainmeter were essentially identical to data from a strainmeter we developed using optical fiber sensors. Tilt was measured using two tiltmeters, but the tilts were erratic compared to the normal strain and were of limited value. Strain data were analyzed using a strain type-curve method, an analytical solution to a poroelastic inhomogeneity, and a stochastic inversion method. Poroelastic simulations explain the data well. Results from the interpretation methods are consistent with each other, and with independent information characterizing the area. The hydraulic diffusivity is approximately 0.5 m2/s and the permeability is between 100 and 500 mD, according to analysis of the strain signals. This is consistent with measurements of permeability from cores, and with analyses of pressure transients. The analyses indicate that Young’s modulus of the reservoir is between 2 and 6 GPa. Strain interpretations indicate the well intersects a permeable lens with a maximum dimension of 500 to 1,000 m. An isopach map of coarse-grained sand confirms a feature roughly 1,000 m in lateral extent. The results demonstrate that the strain signal measured at shallow (30m) depth can be used to infer properties and heterogeneities in an underlying reservoir or aquifer.

Murdoch, Larry↗
DOE OSTI2024

Measurements of the quantum geometric tensor in solids

Understanding the geometric properties of quantum states and their implications in fundamental physical phenomena is a core aspect of contemporary physics. The quantum geometric tensor (QGT) is a central physical object in this regard, encoding complete information about the geometry of the quantum state. The imaginary part of the QGT is the well-known Berry curvature, which plays an integral role in the topological magnetoelectric and optoelectronic phenomena. The real part of the QGT is the quantum metric, whose importance has come to prominence recently, giving rise to a new set of quantum geometric phenomena such as anomalous Landau levels, flat band superfluidity, excitonic Lamb shifts and nonlinear Hall effect. Despite the central importance of the QGT, its experimental measurements have been restricted only to artificial two-level systems. Here, in this work, we develop a framework to measure the QGT in crystalline solids using polarization-, spin- and angle-resolved photoemission spectroscopy. Using this framework, we demonstrate the effective reconstruction of the QGT in the kagome metal CoSn, which hosts topological flat bands. Establishing this momentum- and energy-resolved spectroscopic probe of the QGT is poised to significantly advance our understanding of quantum geometric responses in a wide range of crystalline systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Distributed Quantum-Enhanced Optimization: A Topographical Preconditioning Approach for High-Dimensional Search

Optimization problems become fundamentally challenging as the number of variables increases. Because the volume of the search space grows exponentially, classical algorithms frequently fail to locate the global minimum of non-convex functions. While quantum optimization offers a potential alternative, mapping continuous problems onto near-term quantum hardware introduces severe scaling limits and barren plateaus. To bridge this gap, we propose the Distributed Quantum-Enhanced Optimization (D-QEO) framework. Instead of forcing the quantum processor to find the exact minimum, we use it simply as a topographical preconditioner. The QPU maps the landscape to locate the most promising basin of attraction, generating high-quality seed points for a classical GPU-accelerated solver to refine. To make this approach viable for utility-scale problems, we exploit the mathematical structure of separable functions. This allows us to cut a 50-qubit (i.e., $2^{50}$) global search space into independent and manageable sub-spaces using 5-qubit subcircuits. By executing these fragments concurrently with CUDA-Q, we completely bypass the overhead of cross-register entanglement and classical tensor knitting for separable functions. Benchmarks on the 10-dimensional Rastrigin and Ackley functions show that D-QEO prevents the exponential failure rates observed in purely classical algorithms. Furthermore, this quantum warm-start significantly reduces the number of classical BFGS iterations required to converge, providing a highly practical blueprint for utilizing near-term quantum resources in complex global search.

Soos, Dominik [Old Dominion U.]↗
DOE OSTI2017

Exact non-linear equations for cosmological perturbations

We present a complete set of exact and fully non-linear equations describing all three types of cosmological perturbations—scalar, vector and tensor perturbations. We derive the equations in a thoroughly gauge-ready manner, so that any spatial and temporal gauge conditions can be employed. The equations are completely general without any physical restriction except that we assume a flat homogeneous and isotropic universe as a background. We also comment briefly on the application of our formulation to the non-expanding Minkowski background.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Benchmarking treewidth as a practical component of tensor network simulations

Tensor networks are powerful factorization techniques which reduce resource requirements for numerically simulating principal quantum many-body systems and algorithms. The computational complexity of a tensor network simulation depends on the tensor ranks and the order in which they are contracted. Unfortunately, computing optimal contraction sequences (orderings) in general is known to be a computationally difficult (NP-complete) task. In 2005, Markov and Shi showed that optimal contraction sequences correspond to optimal (minimum width) tree decompositions of a tensor network’s line graph, relating the contraction sequence problem to a rich literature in structural graph theory. While treewidth-based methods have largely been ignored in favor of dataset-specific algorithms in the prior tensor networks literature, we demonstrate their practical relevance for problems arising from two distinct methods used in quantum simulation: multi-scale entanglement renormalization ansatz (MERA) datasets and quantum circuits generated by the quantum approximate optimization algorithm (QAOA). We exhibit multiple regimes where treewidth-based algorithms outperform domain-specific algorithms, while demonstrating that the optimal choice of algorithm has a complex dependence on the network density, expected contraction complexity, and user run time requirements. We further provide an open source software framework designed with an emphasis on accessibility and extendability, enabling replicable experimental evaluations and future exploration of competing methods by practitioners.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Spin-density fluctuations and the fluctuation-dissipation theorem in 3 d ferromagnetic metals

Spatial and time scales of spin-density fluctuations (SDFs) were analyzed in 3d ferromagnets using ab initio linear-response calculations of complete wave-vector and energy dependence of the dynamic spin susceptibility tensor. We demonstrate that SDFs are spread continuously over the entire Brillouin zone and while the majority of them reside within the 3d bandwidth, a significant amount comes from much higher energies. A validity of the adiabatic approximation in spin dynamics is discussed. The SDF spectrum is shown to have two main constituents: a minor low-energy spin-wave contribution and a much larger high-energy component from more localized excitations. Furthermore, using the fluctuation-dissipation theorem, the on-site spin correlator and the related effective fluctuating moment were properly evaluated and their universal dependence on the 3d band population is further discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Models of Generalized Scalar-Tensor Gravitation Theories with Radiation Allowing the Separation of Variables in the Eikonal Equation

Exact solutions are obtained for models of general scalar-tensor gravitational theories admitting the existence of privileged coordinate systems in which the eikonal equation can be integrated by the method of complete separation of variables of (2.1) type. Characteristics of radiation and explicit forms of functions of the scalar field entering into the field equations of generalized scalar-tensor gravitational theory are obtained.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Integrability and black-hole microstate geometries

We examine some recently-constructed families of asymptotically-AdS 3 × S3 supergravity solutions that have the same charges and mass as supersymmetric D1-D5- P black holes, but that cap off smoothly with no horizon. These solutions, known as superstrata, are quite complicated, however we show that, for an infinite family of solutions, the null geodesic problem is completely integrable, due to the existence of a non-trivial conformal Killing tensor that provides a quadratic conservation law for null geodesics. This implies that the massless scalar wave equation is separable. For another infinite family of solutions, we find that there is a non-trivial conformal Killing tensor only when the left-moving angular momentum of the massless scalar is zero. We also show that, for both these families, the metric degrees of freedom have the form they would take if they arose from a consistent truncation on S 3 down to a (2 + 1)-dimensional space-time. We discuss some of the broader consequences of these special properties for the physics of these black-hole microstate geometries.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A New Proof That the Number of Linear Elastic Symmetries in Two Dimensions Is Four

In this work, we present an elementary and self-contained proof that there are exactly four symmetry classes of the elasticity tensor in two dimensions: oblique, rectangular, square, and isotropic. In two dimensions, orthogonal transformations are either reflections or rotations. The proof is based on identification of constraints imposed by reflections and rotations on the elasticity tensor, and it simply employs elementary tools from trigonometry, making the proof accessible to a broad audience. For completeness, we identify the sets of transformations (rotations and reflections) for each symmetry class and report the corresponding equations of motions in classical linear elasticity.

42 ENGINEERING↗
DOE OSTI2019

Elastic strain tensor of zirconium hydrides in Zr2.5%Nb pressure tubes by synchrotron X-ray diffraction

Zirconium alloys are used in fuel cladding and structural components of nuclear power plants. Hydrogen enters the Zr matrix during plant operation and precipitates as hydride particles that degrade the mechanical properties of the alloy, limiting service life. Knowledge of the stress state within hydride precipitates is important to understand stress-induced degradation mechanisms such as delayed hydride cracking, but no direct quantification has yet been reported in the literature. Here, measurements are reported of the average elastic strain tensor within δ zirconium hydride precipitates in Zr2.5%Nb pressure tube material from CANDU power plants. Complete intensity and strain pole figures for the hydride were obtained by synchrotron X-ray diffraction experiments on specimens with hydrogen contents ranging from ~100 wt p.p.m. hydrogen to nearly 100% δ-hydride. Zirconium hydride precipitates by a process involving a martensitic transformation, with two hydride variants possible from a single α-Zr grain. A synthetic model of the hydride crystallographic texture allowed the interpretation of the measured strain pole figures and quantification of the elastic strain tensor for both texture components. It was found that the two variants appear in nearly equal proportion but with different stress states, differing in the sign of the shear strain components (~±3000 µ$\epsilon$). This difference is possibly associated with the shear movement of Zr atoms during the phase transformation. This suggests that hydride clusters are composed of stacks of smaller hydrides in alternating hydride variants. Stresses were estimated from a set of rather uncertain hydride elastic constants. Overall, both variants showed compressive strains along the tube axial direction (~5000 µ$\epsilon$). For low hydrogen concentrations, the hydrides' stress tensor is dominated by compressive stresses of ~300 MPa along the axial direction, probably caused by the elongated morphology of hydride clusters along this direction, and variant-dependent shear stresses of ~±100 MPa, probably from the shear movement of the Zr atoms involved in the phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Determination of the Complete Spin Density Distribution in 13 C-Labeled Protein-Bound Radical Intermediates Using Advanced 2D Electron Paramagnetic Resonance Spectroscopy and Density Functional Theory

Determining the complete electron spin density distribution for protein-bound radicals, even with advanced pulsed electron paramagnetic resonance (EPR) methods, is a formidable task. Here we present a strategy to overcome this problem combining multifrequency HYSCORE and ENDOR measurements on site-specifically 13 C-labeled samples with DFT calculations on model systems. As a demonstration of this approach, pulsed EPR experiments are performed on the primary Q A and secondary Q B ubisemiquinones of the photosynthetic reaction center from Rhodobacter sphaeroides 13C-labeled at the ring and tail positions. Despite the large number of nuclei interacting with the unpaired electron in these samples, two-dimensional X- and Q-band HYSCORE and orientation selective Q-band ENDOR resolve and allow for a characterization of the eight expected 13 C resonances from significantly different hyperfine tensors for both semiquinones. From these results we construct, for the first time, the most complete experimentally determined maps of the s- and p π -orbital spin density distributions for any protein organic cofactor radical to date. This work lays a foundation for understanding the relationship between the electronic structure of semiquinones and their functional properties, and introduces new techniques for mapping out the spin density distribution that are readily applicable to other systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Permutation-adapted complete and independent basis for atomic cluster expansion descriptors

In many recent applications, particularly in the field of atom-centered descriptors for interatomic potentials, tensor products of spherical harmonics have been used to characterize complex atomic environments. When coupled with a radial basis, the atomic cluster expansion (ACE) basis is obtained. However, symmetrization with respect to both rotation and permutation results in an overcomplete set of ACE descriptors with linear dependencies occurring within blocks of functions corresponding to particular generalized Wigner symbols. All practical applications of ACE employ semi-numerical constructions to generate a complete, fully independent basis. While computationally tractable, the resultant basis cannot be expressed analytically, is susceptible to numerical instability, and thus has limited reproducibility. Here we present a procedure for generating explicit analytic expressions for a complete and independent set of ACE descriptors. The procedure uses a coupling scheme that is maximally symmetric w.r.t. permutation of the atoms, exposing the permutational symmetries of the generalized Wigner symbols, and yields a permutation-adapted rotationally and permutationally invariant basis (PA-RPI ACE). Theoretical support for the approach is presented, as well as numerical evidence of completeness and independence. A summary of explicit enumeration of PA-RPI functions up to rank 6 and polynomial degree 32 is provided. The PA-RPI blocks corresponding to particular generalized Wigner symbols may be either larger or smaller than the corresponding blocks in the simpler rotationally invariant basis. Finally, we demonstrate that basis functions of high polynomial degree persist under strong regularization, indicating the importance of not restricting the maximum degree of basis functions in ACE models a priori.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Electric dipole moment constraints on CP-violating heavy-quark Yukawas at next-to-leading order

Electric dipole moments are sensitive probes of new phases in the Higgs Yukawa couplings. We calculate the complete two-loop QCD anomalous dimension matrix for the mixing of CP-odd scalar and tensor operators and apply our results for a phenomenological study of CP violation in the bottom and charm Yukawa couplings. We find large shifts of the induced Wilson coefficients at next-to-leading-logarithmic order. Using the experimental bound on the electric dipole moments of the neutron and mercury, we update the constraints on CP-violating phases in the bottom and charm quark Yukawas.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Characterization and visualization of grain boundary disconnections

We introduce a method to visualize dislocations along grain boundaries at the atomic level. It uses an atomic-level Nye tensor, representing the dislocation density. To calculate the Nye tensor at grain boundaries, we extend the Hartley-Mishin strain gradient calculation to the displacement shift complete lattice. We show that the method is effective in visualizing disconnections and the dislocation content of grain boundary phase junctions in body-centered cubic tungsten, as well as face-centered cubic copper. In addition, we use the method to characterize the morphology of a two-dimensional grain boundary phase nucleus in a symmetric tilt grain boundary in tungsten. This method can be applied to both bulk dislocations and grain boundary disconnections, which makes it ideal for studying the interactions and reactions of bulk dislocations with grain boundaries, and grain boundary disconnections.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A finite-strain rate- and pressure-dependent constitutive framework for analyzing shock compression behavior of cemented tungsten carbides to 100 GPa

In the present study a thermodynamically-consistent finite-strain rate-and-pressure-dependent constitutive framework is implemented to analyze the shock-compression behavior of cemented tungsten carbides to 100 GPa. Central to this framework is the use of logarithmic strain with a set of invariant basis that allow the Cauchy stress tensor to be expressed as a sum of three response terms that are mutually orthogonal, thus permitting a complete separation of the deviatoric and volumetric (pressure) response. An overstress viscoplasticity model that includes strain and strain rate hardening along with thermal softening is used to represent the deviatoric response, while a complete Mie-Grüneisen equation of state (EoS) is used to obtain the pressure response. Using this formulation, the shock-induced compression behavior of cemented tungsten carbide - obtained from planar plate impact experiments using a 30 mm powder gun to peak stresses of up to ~100 GPa - is analyzed to better understand the structure of the measured shock wave profiles and the associated in-material shock quantities. Of particular interest is the evolution of material inelasticity and strength, and temperature in the tungsten carbide samples during the shock compression process.

Cemented tungsten carbide↗