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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

P not PQ

Parity solutions to the strong CP problem are a compelling alternative to approaches based on Peccei-Quinn symmetry, particularly given the expected violation of global symmetries in a theory of quantum gravity. The most natural of these solutions break parity at a low scale, giving rise to a host of experimentally accessible signals. We assess the status of the simplest parity-based solution in light of LHC data and flavor constraints, highlighting the prospects for near-future tests at colliders, tabletop experiments, and gravitational wave observatories. The origin of parity breaking and associated gravitational effects play crucial roles, providing new avenues for discovery through EDMs and gravity waves. These experimental opportunities underline the promise of generalized parity, rather than Peccei-Quinn symmetry, as a robust and testable solution to the strong CP problem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions

We present a data-efficient approach to train graph neural networks (GNNs) on density functional theory (DFT) data for accurate and transferable predictions of energetic and structural properties of refractory solid solution alloys in the niobium-tantalum-vanadium (Nb-Ta-V) chemical space. We start by training the GNN model only on DFT data that describes refractory binary alloys niobium-tantalum (Nb-Ta), niobium-vanadium (Nb-V), and tantalum-vanadium (Ta-V) to predict formation enthalpy and root mean squared displacement. Once trained, the GNN predictions are tested on DFT data describing refractory ternary alloys Nb-Ta-V. While, unsurprisingly, direct transferability from binary to ternary is not sufficiently accurate, augmenting the training with only 1% of the available ternary data (uniformly distributed across the entire range of chemical compositions) improves significantly the quality of the GNN predictions. For comparison, we assess the transferability in the opposite direction by training GNN models on ternary Nb-Ta-V data and making predictions on binaries Nb-Ta, Nb-V, and Ta-V, which exhibits notably higher predictive errors. The proposed methodology, which favors transferability from lower-component to higher-component alloys, offers an efficient path towards avoiding the curse of dimensionality incurred when collecting DFT data for discovery and design of multi-component disordered alloys.

Density functional theory calculations↗
DOE OSTI2021

Discrete Green’s functions and spectral graph theory for computationally efficient thermal modeling

Here, this work concerns solutions of the heat equation with the spectral graph method, for which the temperature is defined at discrete points in the domain and the spatial relationship among the points is described by a graph. The heat equation on the graph is solved using matrix techniques involving the eigenvectors and eigenvalues of the Laplacian matrix. The spectral graph approach precludes the computationally intensive meshing and numerous time-integration steps of the finite element method. In the present work, the spectral graph method is extended to include heat loss at the boundaries with a generalized boundary condition, and physics-based edge weights are introduced which simplify the calibration process. From this approach a discrete Green’s function is defined which allows for solutions under a variety of heating conditions including: space-varying initial conditions; time-and-space varying internal heating; and, time-and-space-varying heating at boundaries of type 1 (Dirichlet), type 2 (Neumann) and type 3 (Robin). Results are provided for benchmark heat transfer problems in one spatial dimension and in three spatial dimensions, and verification is provided by comparison with exact analytical solutions and finite difference solutions. The spectral graph method converges within 0.4% error of the analytical solution. The practical utility of the approach is demonstrated by thermal simulation of a multilayer additive manufacturing process. The spectral graph results are compared to experimentally-obtained temperature data for two metal parts, with error less than 5% of the experimental measurements, with computation time less than one minute on a desktop computer.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Excited State Orbital Optimization via Minimizing the Square of the Gradient: General Approach and Application to Singly and Doubly Excited States via Density Functional Theory

We present a general approach to converge excited state solutions to any quantum chemistry orbital optimization process, without the risk of variational collapse. The resulting square gradient minimization (SGM) approach only requires analytic energy/Lagrangian orbital gradients and merely costs 3 times as much as ground state orbital optimization (per iteration), when implemented via a finite difference approach. SGM is applied to both single determinant ΔSCF and spin-purified restricted open-shell Kohn-Sham (ROKS) approaches to study the accuracy of orbital optimized DFT excited states. It is found that SGM can converge challenging states where the maximum overlap method (MOM) or analogues either collapse to the ground state or fail to converge. We also report that ΔSCF/ROKS predict highly accurate excitation energies for doubly excited states (which are inaccessible via TDDFT). Singly excited states obtained via ROKS are also found to be quite accurate, especially for Rydberg states that frustrate (semi)local TDDFT. Our results suggest that orbital optimized excited state DFT methods can be used to push past the limitations of TDDFT to doubly excited, charge-transfer, or Rydberg states, making them a useful tool for the practical quantum chemist's toolbox for studying excited states in large systems.

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

Spin-piston problem for a ferromagnetic thin film: Shock waves and solitons

In this report the unsteady, nonlinear magnetization dynamics induced by spin injection in an easy-plane ferromagnetic channel subject to an external magnetic field are studied analytically. Leveraging a dispersive hydrodynamic description, the Landau-Lifshitz equation is recast in terms of hydrodynamic-like variables for the magnetization's perpendicular component (spin density) and azimuthal phase gradient (fluid velocity). Spin injection acts as a moving piston that generates nonlinear, dynamical spin textures in the ferromagnetic channel with downstream quiescent spin density set by the external field. In contrast to the classical problem of a piston accelerating a compressible gas, here, variable spin injection and field lead to a rich variety of nonlinear wave phenomena from oscillatory spin shocks to solitons and rarefaction (expansion) waves. A full classification of solutions is provided using nonlinear wave modulation theory by identifying two key aspects of the fluid-like dynamics: subsonic/supersonic conditions and convex/nonconvex hydrodynamic flux. Familiar waveforms from the classical piston problem such as rarefaction waves and shocks manifest in their spin-based counterparts as smooth and highly oscillatory transitions, respectively, between two distinct magnetic states. The spin shock is an example of a dispersive shock wave, which arises in many physical systems. New features without a gas dynamics counterpart include composite wave complexes with “contact” spin shocks and rarefactions. Magnetic supersonic conditions lead to two pronounced piston edge behaviors including a stationary soliton and an oscillatory wave train. These coherent wave structures have physical implications for the generation of high frequency spin waves from pulsed injection and persistent, stable stationary and/or propagating solitons in the presence of magnetic damping. The analytical results are favorably compared with numerical simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Universal and nonuniversal features of Bardeen-Cooper-Schrieffer theory with finite-range interactions

Here, we study analytic solutions to the Bardeen-Cooper-Schrieffer (BCS) gap equation for isotropic superconductors with finite-range interaction potentials over the full range of temperatures from absolute zero to the superconducting critical temperature 0 ≤ T ≤ T c . Using these solutions Δ (ε,T), we provide a proof of the universality of the temperature dependence of the BCS gap ratio at the Fermi level Δ (ε = 0,T)/T c . Moreover, by examining the behavior of this ratio as a function of energy ε, we find that nonuniversal features emerge away from the Fermi level, and these features take the form of a temperature-independent multiplicative factor F(ε), which is equal to Δ (ε,T)/Δ(ε = 0,T) up to exponentially small corrections, i.e., the error terms vanish like e -1/λ in the weak-coupling limit λ → 0. We discuss the model-dependent features of both F(ε) and T c , and we illustrate their behavior focusing on several concrete examples of physically relevant finite-range potentials. Comparing these cases for fixed coupling constants, we highlight the importance of the functional form of the interaction potential in determining the size of the critical temperature and provide guidelines for choosing potentials which lead to higher values of T c . We also propose experimental signatures which could be used to probe the energy dependence of the gap and potentially shed light on the underlying mechanisms giving rise to superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Pseudo-neutrino versus recoil formalism for 4-body phase space and applications to nuclear decay

It is well known that the traditional treatment of radiative corrections that utilizes the “true” neutrino momentum$\overrightarrow{p}_v$ in the differential decay rate formula could lead to a ~α/π systematic error in certain observables due to the mistreatment of 4-body kinematics. Here, I investigate the theory structure of one of the proposed solutions, the “v'-formalism”, in the nonrecoil limit appropriate for neutron and nuclear β decays. I derive an elegant master formula for the 4-body phase space and use it to reanalyze the spectrum-dependent “outer” radiative corrections to the β decay of a polarized spin-half nucleus; a complete set of analytic expressions is provided for readers to straightforwardly obtain the final numerical results. Furthermore, I compare it to the “recoil formalism” where the energy of the recoil nucleus is fixed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

On the Stability of Power Transmission Systems Under Persistent Inverter Attacks: A Bi-Linear Matrix Approach

We investigate the stability and robustness properties of a power transmission system under persistent deceiving attacks on inverter-interfaced energy resources. The attacks can corrupt the damping coefficients in the inverters' controllers and measurements of the frequency at the points of coupling. Leveraging tools from hybrid dynamical systems theory, we characterize a broad family of persistent (and not necessarily periodic) attacks acting on the inverters, under which the stability properties of the transmission system can be shown to not be compromised. To address potentially conservative conditions identified through conventional bounding techniques, sufficient conditions on the average activation time of the attacks are identified via Lyapunov theory, as well as the formulation and solution of a class of bilinear matrix inequalities (BMI). The results are obtained for constant and slowly time-varying loads via input-to-state stability (ISS) tools. Numerical simulations on the IEEE 39-bus test system are also presented.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Adaptive Uncertainty Quantification for Stochastic Hyperbolic Conservation Laws

Here, we propose a predictor-corrector adaptive method for the study of hyperbolic partial differential equations (PDEs) under uncertainty. Constructed around the framework of stochastic finite volume (SFV) methods, our approach circumvents sampling schemes or simulation ensembles while also preserving fundamental properties, in particular hyperbolicity of the resulting systems and conservation of the discrete solutions. Furthermore, we augment the existing SFV theory with a priori convergence results for statistical quantities, in particular push-forward densities, which we demonstrate through numerical experiments. By linking refinement indicators to regions of the physical and stochastic spaces, we drive anisotropic refinements of the discretizations, introducing new degrees of freedom where deemed profitable. To illustrate our proposed method, we consider a series of numerical examples for nonlinear hyperbolic PDEs based on Burgers’ and Euler’s equations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Three-Phase Modeling in Sockeye

The heat pipe simulation tool Sockeye is given the capability to allow the presence of the solid phase of the heat pipe working fluid, which is necessary for modeling transients to and from room temperature, since microreactor designs feature high-temperature heat pipes employing metal working fluids. The liquid phase equations are converted to equations for the mixture of liquid and solid phases, with a simple latent heat relation determining the fractions of these phases. This capability is introduced while preserving equivalent solutions for the liquid-vapor regime. Theory is presented, along with numerical examples to illustrate the propagation of a melt front and startup from the solid state.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Disruption avoidance via island suppression: the crucial roles of DIII-D and foundational research

The FESAC long range plan calls out disruption avoidance and mitigation as key remaining technical gaps. In discussing the roles of DIII-D and NSTX-U, the FESAC long range plan says “Additional research on these facilities, in combination with private and international collaborations, continuing support of existing university tokamak programs, and utilization of US expertise in theory and simulation, is needed to find solutions to remaining technical gaps. These gaps include disruption prediction, avoidance, and mitigation …”. Disruptions pose an existential threat to ITER and to FPPs. For a fusion reactor, unplanned shutdowns caused by disruptions will be a significant barrier to connecting such a reactor to the electric grid, even if disruption mitigation is successful. Disruption studies for ITER in recent years have largely focused on disruption mitigation (e.g., pellet injection), motivated by near-term deadlines for finalizing the design of the mitigation hardware. It is recognized, however, that mitigation alone will not suffice. The 2022 U.S. ITER Research Needs Workshop Report states that ”[d]isruptions are considered the largest threat to the ITER Research Program”, and that “[m]itigation should be a last resort”. As we discuss below, there are unresolved foundational issues that play a critical role in avoidance, and DIII-D is an ideal device for generating the data needed to address these issues.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Machine learning pipeline to predict defect behavior in metallic alloy systems

The interaction between defect and solute atoms is critical to the thermodynamic and kinetic behavior of metallic alloys under exposure to high-energy radiation, causing irradiation damage in materials. Radiation can generate non-equilibrium concentrations of point defects such as vacancies and interstitials. The excess point defects not only accelerate diffusional processes such as precipitation that cause radiation embrittlement, but also change the pathway of phase transformations, including nucleation processes. Understanding these defect behaviors is complicated by the challenge and complexity of addressing each possible local and discrete distribution of environments and chemical interactions around targeted defects-solute or solute-solute complexes. To resolve the challenge, machine learning regression techniques have emerged as powerful tools that can train and construct an energy model to accurately describe the chemical interactions of solutes and defects. In Fiscal Year 2022, the work focused on the workflow development and demonstration using machine learning regression, density functional theory, cluster expansion, and Monte Carlo simulation to predict the effects of ternary solute elements (e.g., aluminum and molybdenum) and point defects on the Cr-rich $\alpha^{\prime}$ precipitation in multicomponent FeCr model alloys. The computational outcomes include the prediction of the ternary phase diagram, vacancy formation energy for different compositions, and the effect of vacancies on the nucleation of Cr-rich clusters. The simulations predict a pronounced change of Cr solubility in bcc Fe by the addition of Al and the rejection of Al atoms from $\alpha^{\prime}$ precipitates. Additionally, the simulations show the formation of Cr-vacancy clusters as the initial nuclei for stable nucleation and growth of $\alpha^{\prime}$ particles. The results demonstrate important outcomes and applications of using machine learning pipeline to study model or commercial alloys with multicomponent solute species and point defects.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Accelerating cosmology from Λ < 0 gravitational effective field theory

A large class of Λ < 0 cosmologies have big-bang/big crunch spacetimes with time-symmetric backgrounds and asymptotically AdS Euclidean continuations suggesting a possible holographic realization. We argue that these models generically have time-dependent scalar fields, and these can lead to realistic cosmologies at the level of the homogeneous background geometry, with an accelerating phase prior to the turnaround and crunch. We first demonstrate via explicit effective field theory examples that models with an asymptotically AdS Euclidean continuation can also exhibit a period of accelerated expansion without fine tuning. We then show that certain significantly more tuned examples can give predictions arbitrarily close to a ΛCDM model. Finally, we demonstrate via an explicit construction that the potentials of interest can arise from a superpotential, thus suggesting that these solutions may be compatible with an underlying supersymmetric theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

From large to small $$ \mathcal{N} $$ = (4, 4) superconformal surface defects in holographic 6d SCFTs

Abstract Two-dimensional (2d)$$ \mathcal{N} $$ N = (4, 4) Lie superalgebras can be either “small” or “large”, meaning their R-symmetry is either$$ \mathfrak{so} $$ so (4) or$$ \mathfrak{so} $$ so (4) ⊕$$ \mathfrak{so} $$ so (4), respectively. Both cases admit a superconformal extension and fit into the one-parameter family$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ), with parameterγ∈ (−∞,∞). The large algebra corresponds to generic values ofγ, while the small case corresponds to a degeneration limit withγ→ −∞. In 11d supergravity, we study known solutions with superisometry algebra$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ) that are asymptotically locally AdS 7 ×𝕊 4 . These solutions are holographically dual to the 6d maximally superconformal field theory with 2d superconformal defects invariant under$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ). We show that a limit of these solutions, in whichγ→ −∞, reproduces another known class of solutions, holographically dual tosmall$$ \mathcal{N} $$ N = (4, 4) superconformal defects. We then use this limit to generate new small$$ \mathcal{N} $$ N = (4, 4) solutions with finite Ricci scalar, in contrast to the known small$$ \mathcal{N} $$ N = (4, 4) solutions. We then use holography to compute the entanglement entropy of a spherical region centered on these small$$ \mathcal{N} $$ N = (4, 4) defects, which provides a linear combination of defect Weyl anomaly coefficients that characterizes the number of defect-localized degrees of freedom. We also comment on the generalization of our results to include$$ \mathcal{N} $$ N = (0,4) surface defects through orbifolding.

Physics↗
DOE OSTI2020

Simple non-perturbative resummation schemes beyond mean-field II: Thermodynamics of scalar φ4 theory in 1 + 1 dimensions at arbitrary coupling

Recently, non-perturbative approximate solutions were presented that go beyond the well-known mean-field resummation. In this work, these non-perturbative approximations are used to calculate finite-temperature equilibrium properties for scalar [Formula: see text] theory in two dimensions such as the pressure, entropy density and speed of sound. Unlike traditional approaches, it is found that results are well-behaved for arbitrary temperature/coupling strength, are independent of the choice of the renormalization scale [Formula: see text], and are apparently converging as the resummation level is increased. Results also suggest the presence of a possible analytic cross-over from the high-temperature to the low-temperature regime based on the change in the thermal entropy density.

Astronomy & Astrophysics↗
DOE OSTI2024

Nonperturbative resolution of strong coupling singularities in 4D 𝒩 = 1 heterotic M-theory

We investigate the interior of the moduli space of four-dimensional 𝒩 = 1 theories of gravity arising from compactifications of the 𝐸 8 × 𝐸 8 heterotic string on Calabi-Yau threefolds. By studying the threshold corrections to the coupling of the heterotic gauge groups, we infer the existence of a strong coupling singularity for one of the perturbative heterotic gauge groups, which effectively yields an additional finite distance boundary of the classical scalar field space. In heterotic M-theory, this boundary maps to a domain wall solution for which the gauge coupling and the warp factor on one of the Horava-Witten 9-branes diverge, thus highlighting the gravitational origin of the classical strong coupling singularity. The divergence of the warp factor is, however, regulated once nonperturbative effects are taken into account, as we demonstrate by studying the instanton corrections to the 5D BPS domain wall equations. This regularization implies that the classical strong coupling boundary of the scalar field 4D 𝒩 = 1 heterotic M-theory is resolved, indicating that, at the quantum level, the field space can be extended beyond this classical boundary.

Cvetič, Mirjam↗
DOE OSTI2021

Revisiting the multi-monopole point of SU( N ) $\mathcal{N}$ = 2 gauge theory in four dimensions

Motivated by applications to soft supersymmetry breaking, we revisit the expansion of the Seiberg-Witten solution around the multi-monopole point on the Coulomb branch of pure SU(N) $\mathcal{N}$ = 2 gauge theory in four dimensions. At this point N - 1 mutually local magnetic monopoles become massless simultaneously, and in a suitable duality frame the gauge couplings logarithmically run to zero. We explicitly calculate the leading threshold corrections to this logarithmic running from the Seiberg-Witten solution by adapting a method previously introduced by D’Hoker and Phong. We compare our computation to existing results in the literature; this includes results specific to SU(2) and SU(3) gauge theories, the large-N results of Douglas and Shenker, as well as results obtained by appealing to integrable systems or topological strings. We find broad agreement, while also clarifying some lingering inconsistencies. Finally, we explicitly extend the results of Douglas and Shenker to finite N, finding exact agreement with our first calculation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Structural Aspects of Neutron Survival Probabilities

The neutron survival probability (and related quantities including probabilities of extinction and initiation) is a central element of the broader stochastic theory of neutron populations and finds application in fields including reactor start-up, analysis of reactor power bursts and criticality accidents, and safeguards. In a full neutron transport formulation, the equation governing the single-neutron survival probability is a backward or adjoint-like integro-partial differential equation with the added complexity of being highly nonlinear. Analogous formulations of this equation exist in the context of many approximate theories of neutron transport, with the point kinetics formulation having received significant theoretical attention since the 1940s. This work continues this tradition by providing a novel analysis of the single-neutron survival probability equation using the tools of boundary layer theory. The analysis reveals that the “fully dynamic” solution of the single-neutron survival probability equation—and some key probability distributions derived from it—may be cast as a singular perturbation around the underlying quasi-static single-neutron probability of initiation. In this perturbation solution, the expansion parameter is the ratio of the neutron generation time to a macroscopic time scale characterizing the overall system evolution; this interpretation illuminates some of the fundamental structural aspects of neutron survival phenomena.

97 MATHEMATICS AND COMPUTING↗