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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Alternative to perturbative renormalization in ( 3 + 1 )-dimensional field theories

Perturbative renormalization provides the bedrock of understanding quantum field theories. In this work, I point out an alternative way of renormalizing quantum field theories, which is naturally encountered and well-known for the case of large N scalar field theories. In terms of bare parameters, this nonperturbative alternative renormalization differs qualitatively from its perturbative cousin: in the continuum limit, the bare coupling constant goes to zero instead of infinity, and there is no wave-function counterterm. Despite these differences, the resulting n -point functions of the theory are finite. I provide explicit results for alternative renormalization for the O(N) model and QCD with N f = 12 flavors in 3 + 1 dimensions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Reconstructing the spatial structure of quantum correlations in materials

Quantum correlations are a fundamental property of quantum many-body states. Yet they remain experimentally elusive, hindering certification of genuine quantum behavior, especially in quantum materials. Here we show that the momentum-dependent dynamical susceptibility measured via inelastic neutron scattering enables the systematic reconstruction of a general family of quantum correlation functions, which express the degree of quantum coherence in the fluctuations of two spins at an arbitrary mutual distance. Using neutron scattering data for the compound KCuF 3 —a system of weakly coupled S = 1 / 2 Heisenberg chains—and numerically exact quantum Monte Carlo data, we show that quantum correlations possess a radically different spatial structure with respect to conventional correlations. Indeed, they exhibit a different emergent length scale—the quantum coherence length—which is finite at any finite temperature (including when long-range magnetic order develops). Moreover, we show theoretically that coupled Heisenberg spin chains exhibit a form of quantum monogamy, with a trade-off between quantum correlations along and transverse to the spin chains. These results highlight real-space quantum correlators as an informative, model-independent means of probing the underlying quantum state of real quantum materials. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermomechanical Microstructural Predictions of Fracture Nucleation of Zircaloy-4 Alloys With δ and ε Hydride Distributions

Abstract A crystalline dislocation-density formulation that was incorporated with a nonlinear finite-element (FE) method was utilized to understand and to predict the thermomechanical behavior of an hexagonal closest packed (h.c.p.) zircaloy system with hydrides with either face-centered cubic (f.c.c.) or body-centered cubic (b.c.c.) hydrides. This formulation was then used with a recently developed fracture methodology that is adapted for finite inelastic strains and multiphase crystalline systems to understand how different microstructurally based fracture modes nucleate and propagate. The interrelated microstructural characteristics of the different crystalline hydride and matrix phases with the necessary orientation relationships (ORs) have been represented, such that a detailed physical understanding of fracture nucleation and propagation can be predicted for the simultaneous thermomechanical failure modes of hydride populations and the matrix. The effects of volume fraction, morphology, crystalline structure, and orientation and distribution of the hydrides on simultaneous and multiple fracture modes were investigated for radial, circumferential, and mixed distributions. Another key aspect was accounting for temperatures changes due to the effects of thermal conduction and dissipated plastic work and their collective effects on fracture. For hydrided aggregates subjected to high temperatures, thermal softening resulted in higher ductility due to increased dislocation-density activity, which led to higher shear strain accumulation and inhibited crack nucleation and growth. The predictions provide validated insights into why circumferential hydrides are more fracture-resistant than radial hydrides for different volume fractions and thermomechanical loading conditions.

Engineering↗
DOE OSTI2021

THERMAL/STRUCTURAL ANALYSIS OF THE AXION QUANTUM METROLOGY CAVITY AND ITS COMPONENTS

This research was centered around maximizing the capability to cool dielectric material within a containment unit, or Photonic Band Gap (PBG) cavity, designed for detecting axion dark matter and identifying the unit’s thermal properties. There are multiple types of PBG cavities, but the latest version that axion researchers wish to use has been theorized to contain possible issues related to its thermal properties. Thermal conductivity is an issue with the dielectric material because it is made from alumina which is highly insulative. This is important since the research is being done in a cryogenic environment and the thermal noise affects the quantum bit used for detecting the axion to photon conversion process. Therefore, any improvements to this unit should be justified and implemented but are not entirely limited to thermal contact related aspects of PBG cavities. A prospect of using sapphire in place of alumina also exists, but this is a more expensive, less tested, and more elusive material to justify the creation of a full dielectric structure out of sapphire. Thermal aspects of the cavity were analyzed using finite element method (FEM) and an experiment designed to test different thermal joint materials. FEM was used to check the contraction of the cavity during cooling, the contact quality between the dielectric material and cavity wall, theheat flow rate through the assembly, and helps visualize the cavity’s reaction to different design changes. A simple comparison between thermal conductivity curves justified the usage of sapphire over alumina from a thermal property point of view. Thus, the method of experimentation had an additional dielectric material, sapphire, to test with and compare to alumina. The thermal test identified which material is best to use for a thermal joint but also simultaneously found the conductance of the joint and dielectric material as well as an estimate for what the temperature is inside the larger scale cavity since a thermometer cannot be placed inside the PBG when it cools. Initially, the cavity simulation was tested for structural deformation properties and stress distribution since it is made of copper which contracts heavily in comparison to most other materials. The reduction in volume of the cavity was less than anticipated which gave more room for a possible usage of a modified thermal joint for additional contact area and higher conductivity.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

MFANS 2024 - Formally Proving Characteristics of Cyber-Physical Systems

Cyber-physical systems (CPS) are engineered systems that rely on the smooth integration of computational algorithms and physical elements. This integration presents new challenges for verifying that systems will behave as expected. The goal of this presentation is to present current challenges and potential solutions for the formal verification of cyber-physical systems. For cyber systems, formal methods refer to systematically rigorous mathematical techniques employed in the specification, development, analysis, and verification of both software and hardware systems. Recent advancements in computer science have yielded sophisticated tools specifically designed to address challenges associated with formal methods in complex systems. These tools leverage various foundational concepts such as logic, formal languages, program semantics, type systems, type theory, and automata theory. A notable achievement in the application of formal methods is the seL4 microkernel, claimed to be the first general-purpose operating-system kernel to be verified. Its proof implies the absence of bugs and guarantees that the kernel meets specifications. For physical systems, dynamic and control theory has a history of using rigorous analytic techniques to prove functional correctness. Lyapunov, optimal, classical, modern, and robust control theories all provide rigorous mathematical methods both to analyze system performance and to design controller that can be guaranteed to meet certain objectives. Recent computational techniques like level set theory and reachability analysis provide assertions that a system's state will avoid unsafe regions. Even though success has been independently achieved for cyber systems and physical systems, the integration of such systems creates new challenges. In particular, there is an obvious discrepancy between finite-state machines and infinite-state systems, resulting in different approaches for modeling and analyzing these system. While it is possible to simulate hybrid systems, this provides only a demonstration of a performance and not proof. For hybrid systems, current formal methods and system analysis approaches typically require a workarounds to work on hybrid systems like CPS. This paper will outline the state of the art and limits of current practice for formally verifying CPS and will identify possible research directions that require attention.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Time-dependent variational principle for mixed matrix product states in the thermodynamic limit

Here, we describe a time evolution algorithm for quantum spin chains whose Hamiltonians are composed of an infinite uniform left and right bulk part, and an arbitrary finite region in between. The left and right bulk parts are allowed to be different from each other. The algorithm is based on the time-dependent variational principle (TDVP) of matrix product states. It is inversion-free and very simple to adapt from an existing TDVP code for finite systems. The importance of working in the projective Hilbert space is highlighted. We study the quantum Ising model as a benchmark and an illustrative example. The spread of information after a local quench is studied in both the ballistic and the diffusive case. We also offer a derivation of TDVP directly from symplectic geometry.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Comparison of three state-of-the-art crystal plasticity based deformation twinning models for magnesium alloys

In magnesium alloys, deformation twinning and its interactions with dislocation slip are responsible for a sigmoidal shape stress–strain behavior and an asymmetrical tension–compression yield strength in magnesium alloys. The sensitivity of twinning to the underlying microstructure renders the crystal plasticity method the most commonly adopted modeling approach for magnesium-twinning. This paper compares three state-of-the-art crystal plasticity-based twinning models from the literature, namely the elastic-viscoplastic self-consistent twinning-detwinning (EVPSC-TDT) model, crystal plasticity finite element model based on enhanced predominate twin reorientation approach (CPFE-ePTR), and the crystal plasticity finite element model based on “discrete twinning” approach (CPFE-DT). A polycrystalline microstructure is simulated with all three methods to compare the resulting stress–strain curves and lattice strains to those from the experimentally measured data. All three methods showed the capability of capturing the experimental results with different levels of accuracy. Additionally, the EVPSC-TDT method avoids solving the finite element matrices and showed the highest computational efficiency. The CPFE-ePTR model shows a higher accuracy in capturing the lattice strain. The CPFE-DT relies on high-resolution finite element mesh and is much slower than the other two methods, but it captured the local deformation concentration and stress reversal phenomena near the twin band, which was not possible with the other two methods. Based on the comparison, guidance for the selection of the appropriate model based on the specific modeling target is provided in this paper.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Assessment of simulated and observed cavitation-induced erosion damage in Spallation Neutron Source target vessels

Cavitation-induced erosion damage in different Spallation Neutron Source (SNS) target designs are simulated using explicit finite element–based techniques and compared with observations of erosion in targets after operation. The efficacy of the previously developed method, called saturation time, was evaluated using erosion-damaged samples from new target designs. A new metric called maximum bubble size was implemented under the rationale that larger cavitation bubbles will collapse more intensely. The maximum cavitation bubble size over 1 ms of simulated time was calculated based on the Rayleigh–Plesset equation for each element integration point and presented as a contour map at the vessel surface for assessing with erosion observations. SNS targets are now operated with helium gas injection to reduce cavitation damage. A simulation method using a material model for the mixture of mercury and gas bubbles was recently developed and used to account for the effect of small gas bubbles on the structural response of the target vessel. Furthermore, this work compares the new method's results with observed cavitation damage. Maps of the calculated maximum bubble size for targets operated with and without gas injection were compared with photographs of erosion damage observed in SNS targets. The patterns in maximum bubble size maps correlated well with observations of erosion patterns in target vessels after service. Advantages and challenges of the maximum bubble size simulation technique are provided, and differences between results from the previous and the newly proposed metric are discussed.

Jiang, Hao↗
DOE OSTI2024

Kohn–Sham Density in a Slater Orbital Basis Set

Finite, atom-centered Slater basis sets are used to determine approximate Kohn–Sham molecular orbitals. This is achieved by minimizing the kinetic energy plus the sum-squared difference between the Kohn–Sham density and the full configuration interaction density. As a result of the finite basis, a weight factor is introduced to balance the two minimization components. Results herein show that this can be done systematically, without sensitive dependence on the choice of scaling factor. In addition, the algorithm is applied to the LiH diatomic for fractional electron counts, where stretching the bond introduces significant reorganization of the electron density. As a result, the analysis will show the correct KS orbital structure and reveal the effects of correlation and electron locality on the KS solutions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Validation of Hole-Drilling Residual Stress Measurements in Workpieces of Various Thickness

A recent revision to the ASTM E837 standard for near-surface residual stress measurement by the hole-drilling method describes a new thickness-dependent stress calculation procedure applicable to “thin” and “intermediate” workpieces for which strain versus depth response depends on workpiece thickness. This new calculation procedure differs from that of the prior standard, which applies only to thick workpieces with strain versus depth response independent of thickness. Herein we assess the new calculation procedures by performing hole-drilling residual stress measurements in samples with a range of thickness. Near-surface residual stress is measured in a thick aluminum plate containing near-surface residual stress from a uniform shot peening treatment, and in samples of different thickness removed from the plate at the peened surface. A finite element (FE) model is used to assess consistency between measured residual stress across the range of sample thickness. Measured residual stress varies with sample thickness, with thinner samples exhibiting smaller near-surface compressive stress and a larger gradient of subsurface stress. These trends are consistent with both observed bending (curvature) of the removed samples and the trend in FE-calculated expected residual stress. The measured and expected residual stresses are in good agreement for samples of intermediate thickness, but the agreement decreases with sample thickness. Measured residual stress is invariant with gage circle diameter. The new thickness-dependent stress calculation procedure for hole-drilling provides meaningful improvement compared to thick-workpiece calculations.

42 ENGINEERING↗
DOE OSTI2023

Characterization of Fe-6Si Soft Magnetic Alloy Produced by Laser-Directed Energy Deposition Additive Manufacturing

Abstract Commercial electrical steels, Fe-Si alloys with < 4 wt.% Si, are inexpensive and efficient materials for electrical power conversion. Further efficiency improvements require increasing the silicon concentration to 6 wt.%, at which point the material becomes brittle and difficult to form by conventional rolling and sheet fabrication methods. Additive manufacturing stands to overcome challenges with commercial manufacturing techniques by leveraging near-net-shape fabrication. The wide array of process conditions provides additive manufacturing with increased flexibility, enabling control over the microstructure and mechanical properties. This work explores the microstructures and magnetic properties of ring-shaped Fe-Si alloys produced using concentric and cross-hatch tool paths on a laser-directed energy deposition additive manufacturing system. Concentric-built samples exhibit elongated grain structures while cross-hatch-built samples comprise lower aspect ratio grain structures. Thermal finite element analysis simulations model the stress conditions produced by the different scan path geometries. Microhardness measurements probe the mechanical properties as a function of anneal temperature, providing a qualitative understanding of the intergranular defect density. Soft magnetic properties measured under quasistatic and AC conditions show frequency- and microstructure-dependent coercivity and permeability. Finally, analysis of the core loss quantifies how the build strategies and thermal treatments influence efficiency in electrical power conversion applications. Understanding the influences of scan path geometry and thermal treatment provides a pathway towards application of additively manufactured soft magnetic materials.

Adamczyk, Jesse M.↗
DOE OSTI2020

Environmental influence on cracking and debonding of electrically conductive adhesives

Electrically conductive adhesives (ECAs) are starting to replace metallic solders in recent designs of photovoltaic (PV) modules. This transition represents a significant material change, and a proper understanding of the durability and reliability of the new interconnect needs to be established. This paper presents our continued work on developing a degradation model for ECA interconnects in PV modules. Here, we characterize the fracture mechanics properties of an epoxy-based ECA, for both critical and subcritical, mode I and mode II loading conditions. Emphasis is on the influence of different environmental conditions such as temperature and humidity. We use the Finite Element Method to account for residual stresses, induced by temperature changes and moisture absorption, and correct the apparent fracture toughness. We found that high moisture levels not only can weaken the fracture resistance of the ECA interconnect, but can also promote subcritical debonding at significantly lower driving forces than in dry environments.

42 ENGINEERING↗
DOE OSTI2024

Algebraic discrete quantum harmonic oscillator with dynamic resolution scaling

We develop an algebraic formulation for the discrete quantum harmonic oscillator (DQHO) from the Hamiltonian for two, coupled QHOs and provide a physical picture for the Kravchuk function eigenstates of the oscillator. The familiar $\mathfrak{su}(2)$ structure of the coupled QHO Hamiltonian divides its spectrum into sets corresponding to the DQHO at different resolutions. In addition to energy ladder operators, the formulation allows for the introduction of resolution ladder operators connecting all DQHOs with different resolutions, thus enabling the dynamic scaling of the resolution of finite degree-of-freedom quantum simulations. The coherent state of the DQHO is constructed, and its expected position is proven to oscillate as a classical harmonic oscillator. The DQHO coherent state recovers that of the quantum harmonic oscillator at large resolution.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Thermal Analysis of a 100 kW Polyphase Wireless Power Transfer System

Charging Electric Vehicles (EVs) fast and safely has a crucial role in the future of the EV technology. High-power Wireless Power Transfer (WPT) helps to significantly decrease the charging time. However, when the power transfer levels increase, thermal management becomes a significant challenge. The thermal design of the WPT systems needs more consideration in the design and implementation steps. This paper presents a thermal analysis of a 100 kW high-power WPT system. The thermal performance of the proposed design was evaluated at different power levels by considering the magnetic design and loss analysis. Finite Element Analysis (FEA) of the proposed design was performed and the thermal images of the implemented system were taken to prove the simulation results. The results show that, a liquid cooling design is needed for a high-power WPT systems for the long-time continuous operations of the charging pads.

Aydin, Emrullah↗
DOE OSTI2022

Measuring the Speed of Sound Using Cumulants of Baryon Number

Here, we show that the values of the first three cumulants of the baryon number distribution can be used to calculate the isothermal speed of sound and its logarithmic derivative with respect to the baryon-number density. We discuss applications of this result to heavy-ion collision experiments and address possible challenges, including effects due to baryon-number conservation, differences between proton and baryon cumulants, and the influence of finite-number statistics on fluctuation observables in both ex periment and hadronic transport simulations. In particular, we investigate the relation between quantities calculated in infinite, continuous matter, and observables obtained in simulations using a finite number of particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Strong stretching theory for pH-responsive polyelectrolyte brushes in large salt concentrations

Here, we develop a theory for describing the thermodynamics, configuration, and electrostatics of strongly-stretched, pH-responsive polyelectrolyte (PE) brushes in the presence of large salt concentrations. The aim of the paper, therefore, is to study the properties of a PE brush in a salt concentration regime (namely, large concentrations of several molars) that has been hitherto unexplored theoretically in the context of PE brushes but can be routinely encountered in molecular scale simulations of the problem. The brushes are modelled using our recently developed augmented Strong Stretching Theory (SST), while the effect of the presence of the large salt concentration is accounted for by including the contributions of three different types of non-Poisson–Boltzmann (non-PB) effects to the free energy description of the PE brush induced electric double layer (EDL). These non-PB effects are ionic non-mean-field ion–ion correlations, solvent polarization, and the finite size effect of the ions and water dipoles. We study the individual influences of these different effects and show that the ion–ion correlations and solvent polarization effect reduce the brush height which consequently enhances the monomer density and leads to an electrostatic potential distribution of the brush induced EDL that has a larger magnitude at near-wall locations and becomes zero at shorter distances from the wall. The finite size effect, on the other hand, increases the brush height and therefore, weakens the monomer density and leads to a smaller near-wall magnitude of the EDL potential that becomes zero at larger distances from the wall. In time, we consider the impact of all the three non-PB effects simultaneously and show that the ion–ion correlations and solvent polarization effect dominate the size effects and dictate the overall brush configuration and the EDL electrostatics. We also point out that the influence of all the three non-PB effects becomes the largest for a larger salt concentration and a smaller bulk pH. Finally, we compare our theoretical predictions with those obtained from our recently developed all-atom MD simulation model and obtain an excellent match.

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

Multi-scale Coupled Processes Modeling of Fractures as Porous, Interfacial and Granular Systems from Rock Images with the Numerical Manifold Method

Abstract The greatest challenges of rigorously modeling coupled hydro-mechanical processes in fractured rocks at different scales are associated with computational geometry. In addition, selections of continuous or discontinuous models, physical laws, and coupling priorities at different scales based on different geometric features determine the applicability of a numerical model for a certain type of problem. In this study, we present our multi-scale modeling capabilities that have been developed based on the numerical manifold method for analyzing coupled hydro-mechanical processes in fractured rocks. Based on their geometric features, the fractures are modeled as continua—finite-thickness porous zones, and discontinua—discontinuous interfaces and microscale asperities and granular systems. Different governing equations, physical laws, coupling priorities, and approaches for addressing fracture intersections and shearing are then applied to describe these. We applied these models to simulate coupled processes in fractured rocks using realistic geometry obtained from rock images at different scales. We first calculated shearing of a single fracture with different models and demonstrated the impacts of asperities on shearing. We then applied the continuous and discontinuous models to simulate a network of rough fractures, demonstrating that contact dynamics contribute significantly to the geometric, multi-physical evolution of systems where rough fractures are not mineral filled. For a discrete fracture network, our coupled processes modeling demonstrates that shearing of the discrete fractures can have a major impact on stress and pore pressure distribution. Lastly, we applied the discontinuous granular model to simulate evolution of a complex granular system with a deformation band, demonstrating that the deformation band can dominate contact dynamics, the structural and the stress evolution of the granular system.

58 GEOSCIENCES↗
DOE OSTI2025

Depinning, melting, and sliding of generalized Wigner crystals in Moiré systems

We numerically examine the depinning, sliding, and melting of commensurate and incommensurate Wigner crystals on two-dimensional hexagonal periodic substrates near fillings of 1 / 3 , 1 / 2 , and 2 / 3 to model the dynamics of generalized Wigner crystals in moiré heterostructures. At low temperatures where thermal fluctuations are irrelevant, for commensurate fillings we find a strongly pinned state that depins into a sliding crystal, while at incommensurate fillings the depinning threshold is strongly reduced. For fillings below 1 / 2 , the depinning occurs in a two-step process. Above the first depinning threshold, there is an extended range of drives where the conduction occurs via the sliding of antikinks along the charge stripes, followed by a second threshold where all the charges begin to slide. At finite temperatures, the external driving reduces the effective melting temperature at commensurate fillings and enhances creep at incommensurate fillings. We show that depinning into different sliding states, such as moving fluids or moving crystals, produces nonlinear features in the transport curves. We also show that transport is asymmetric on either side of a commensurate filling due to the different dynamics for interstitials versus holes in the commensurate structure. A variety of sliding states should be accessible for generalized Wigner crystals at finite temperatures even for low drives. If experiments can realize sliding dynamics in moiré systems, it would open another class of commensurate and incommensurate phases for study. Additionally, the sliding dynamics and antikink flow could provide unique functionalities for charge transport in moiré heterostructures. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗