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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria: A DFT cluster expansion study

Magnetic contributions have the potential to significantly influence predicted phase stability within alloy and mineral mixing phase diagrams, yet have been historically challenging to incorporate due to a significant increase to phase space sampling. Here, in this work, we employ a computational protocol that includes spin orientation as an additional configurational component within multi-component cluster expansions between magnetic and non-magnetic metal oxide alloys [calculated using density functional theory (DFT) and the generalized gradient approximation]. This approach was used to determine the effect of magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria from first principles. Two-component cluster expansions of the magnetic components of eskolaite and hematite were first performed showing the ability of this method to properly calculate their respective magnetic properties. Two-component cluster expansions were then performed for non-magnetic Al(III) and ferromagnetic Cr(III) and Fe(III), and phase diagrams were calculated for later comparison. Finally, a non-magnetic Al(III) and “up” and “down” magnetic configurations for anti-ferromagnetic Cr(III) and Fe(III) were performed. Magnetic contributions to the calculated phase diagram for the corundumeskolaite system were shown to be inconsequential but are vital for accurate determination of the corundum-hematite solvus.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Interfacial contributions to spin-orbit torque and magnetoresistance in ferromagnet/heavy-metal bilayers

The thickness dependence of spin-orbit torque and magnetoresistance in ferromagnet/heavy-metal bilayers is studied here using the first-principles nonequilibrium Green's function formalism combined with the Anderson disorder model. A systematic expansion in orthogonal vector spherical harmonics is used for the angular dependence of the torque. The dampinglike torque in Co/Pt and Co/Au bilayers can be described as a sum of the spin-Hall contribution, which increases with thickness in agreement with the spin-diffusion model, and a comparable interfacial contribution. The magnetoconductance in the plane perpendicular to the current in Co/Pt bilayers is of the order of a conductance quantum per interfacial atom, exceeding the prediction of the spin-Hall model by more than an order of magnitude. This indicates that the “spin-Hall magnetoresistance,” similarly to the dampinglike torque, has a large interfacial contribution unrelated to the spin-Hall effect.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hardware-Based Demonstration of Temperature Control Functions for Reactor Systems

Establishing autonomy in reactor control systems has become essential for the expansion of nuclear technologies. Thermal regulation in particular remains crucial for maintaining stable operation and ensuring the integrity of fuel. To alleviate public skepticism of the safety of nuclear reactors, demonstrating control over this key factor is pivotal. Utilizing electric heat pads to simulate the heat released in a reactor core, thermocouples for temperature monitoring, and an Arduino micro programmable logic controller (PLC) for control, a hardware-based demonstration of a reactor heating system validates the efficacy of reactor control over this key parameter. To improve precision, a proportional-integral-derivative (PID) algorithm was implemented in the heating control loop to ensure meticulous control of reactor functions. In addition, the integration of this physical system with a digital simulator tool such as RELAP5-3D establishes a foundation for a comprehensive testing environment. This allows for a refinement of temperature control under various simulated reactor conditions, bringing another layer of reliability to the operation of the system. By facilitating a physical demonstration of reactor thermal management and control strategies, this project provides a foundation for expanded testing and educational outreach. Ultimately, this system advances the broader goal of demonstrating the safety and viability of autonomous reactor operations, contributing to public trust and future reactor deployment.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Photoproduction of three jets in the CGC: gluon TMDs and dilute limit

We study the process γA → \( q\overline{q}g \) + X in the Color Glass Condensate (CGC) effective theory. After obtaining the cross section, we consider two kinematic limits which are encompassed in our result. In the so-called correlation limit, the vector sum of the transverse momenta of the three outgoing particles is small with respect to the individual transverse momenta; the cross section then simplifies considerably and can be written in a factorized form, sensitive to both the unpolarized and linearly-polarized Weizsäcker-Williams transverse momentum dependent gluon distribution function (gluon TMD). The second limit of the CGC cross section that we consider is the dilute limit, which we obtain after performing a weak-field expansion; we recover a typical linear-regime expression, involving a single unintegrated gluon distribution function. Using numerical simulations of the small-x QCD evolution of the TMDs, we investigate the rapidity dependence of the cross section in the correlation limit.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Plasma thermal transport with a generalized 8-moment distribution function

Moment equations that model plasma transport require an ansatz distribution function to close the system of equations. The resulting transport is sensitive to the specific closure used, and several options have been proposed in the literature. Two different 8-moment distribution functions can be generalized to form a single-parameter family of distribution functions. The transport coefficients resulting from this generalized distribution function can be expressed in terms of this free parameter. This provides the flexibility of matching the 8-moment model to some validating result at a given magnetization value, such as Braginskii’s transport, or the more recent results of Davies et al. [Physics of Plasma, 28, 012305 (2021)]. Here, this process can be thought of as solving for the 8-moment distribution function that matches the value of a transport coefficient given by a Chapman-Enskog expansion, while retaining the improved physical properties, such as finite propagation speeds and time dependence which belong to the hyperbolic moment models. Since the presented generalized distribution function only has a single free parameter, only a single transport coefficient can be matched at a time. However, this generalization process may be extended to provide multiple free parameters. The focus of this Brief Communication is on the dramatically improved thermal conductivity of the proposed model compared to the two base moment models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

DESIGN ISSUES AND QUALIFICATION OF HYDROFORMED DOUBLE WALLED EXPANSION JOINTS IN VACUUM SERVICE

The Vacuum Auxiliary System for ITER is devoted to pumping out, venting, and purging the vacuum volumes of the tokamak. Over 5000 clients including the cryostat and vacuum vessel, at 8500 m3 and 1400 m3 respectively, are serviced by approximately 150 pumping stations through 6 km of pipework. The piping and functions provided to the clients include component operation, routing of potentially tritiated gases, and timely leak localization. Expansion joints are used to reduce loadings on pumps and piping stresses but also to qualify in-line components having low allowable design loads. The ITER project utilizes vacuum valves that are not designed to withstand typical piping system loadings and require detailed design and evaluation. Loading scenarios prescribed by governing system specifications must be considered. To maintain allowable design loads for components and to keep piping stresses below code requirements, double walled hydroformed expansion joints have been employed in the design. These are not standard items and require custom fabrication. Installation space constraints and adjacent pipe support attachment location availability at ITER limit standard expansion joint installation guidelines provided by the Expasion Joint Manufacturers Association (EJMA). Careful consideration must be given to the analysis model to ensure proper function and life expectancy of the component. These considerations include accurate accounting of thrust forces, thermal movements, seismic accelerations, equipment and building differential displacements. In addition to displacements, the process internal, external, and interspace pressures affect the qualification and selection of the double walled expansion joints. The calculation results shall confirm that deflections, forces, and moments are reasonable for the size and type required for the system’s demands as evaluated against the manufacturer’s design.

Clark, Forrest [ORNL] (ORCID:0009000678106843)↗
DOE OSTI2020

Particlization in fluid dynamical simulations of heavy-ion collisions: The IS3D module

The IS3D particlization module simulates the emission of hadrons from heavy-ion collisions via Monte-Carlo sampling of the Cooper–Frye formula which converts fluid dynamical information into local phase-space distributions for hadrons. The code package includes multiple choices for the non-equilibrium correction to these distribution functions: the 14-moment approximation, first-order Chapman–Enskog expansion, and two types of modified equilibrium distributions. This makes it possible to explore to what extent heavy-ion experimental data are sensitive to different choices for δf n , presently the main source of theoretical uncertainty in the particlization stage. Here, we validate our particle sampler with a high degree of precision by generating several million hadron emission events from a longitudinally boost-invariant hypersurface and comparing the event-averaged particle spectra and space–time distributions to the Cooper–Frye formula.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Strain-Induced Anion-Site Occupancy in Perovskite Oxyfluoride Films

Anion ordering is a promising route to engineer physical properties in functional heteroanionic materials. A central challenge in the study of anion-ordered compounds lies in developing robust synthetic strategies to control anion occupation and in understanding the resultant implications for electronic structure. Here, we show that epitaxial strain induces preferential occupation of F and O on the anion sites in perovskite oxyfluorides SrMn O2.5-δ F γ films grown on different substrates. Under compressive strain, F tends to occupy the apical-like sites, which was revealed by F and O K-edge linearly polarized x-ray absorption spectroscopy and density functional theory calculations, resulting in an enhanced c-axis expansion. Under tensile strain, F tends to occupy the equatorial-like sites, enabling the longer Mn-F bonds to lie within the plane. The oxyfluoride films exhibit a significant orbital polarization of the 3d electrons, distinct F-site dependence to their valence band density of states, and an enhanced resistivity when F occupies the apical-like anion site compared to the equatorial-like site. By demonstrating a general strategy for inducing preferential anion-site occupancy in oxyfluoride perovskites, this work lays the foundation for future materials design and synthesis efforts that leverage this greater degree of atomic control to realize new polar or quasi-two-dimensional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dehydration kinetics of nanoconfined water in beryl probed by high temperature single crystal synchrotron X-ray diffraction

Understanding changes in material properties through external stimuli plays a key role in validating the expected performance of materials and engineering material properties in a controlled manner. Here, we introduce a fundamental protocol to deduce dehydration reactions kinetics of water confined in nanopore channels, with the cyclosilicate beryl as the scaffold of interest, using time-resolved synchrotron X-ray diffraction (SXRD), in the temperature interval of 298–1038 K. The temperature-dependent intensity (I) of the strongest reflection (112) was used as the crystallite variable. An estimation of an isobaric thermal crystallite coefficient, k, analogous with the isobaric thermal expansion coefficient, established the rate of relative crystallization as a function of temperature, $\frac{∂I}{∂T}$. A plot of lnk and $\frac{1}{T}$ gives rise to two kinetic steps, indicating a slow dehydration stage up to ~ 700 K and a fast dehydration stage up to the investigated temperature 1038 K. The crystal structure of beryl determined up to 1038 K, in temperature increment as small as 10 K, indicates the presence of channel ions Na and Fe and a gradual decrease of water upon heating.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Accuracy, transferability, and computational efficiency of interatomic potentials for simulations of carbon under extreme conditions

Large-scale atomistic molecular dynamics (MD) simulations provide an exceptional opportunity to advance the fundamental understanding of carbon under extreme conditions of high pressures and temperatures. However, the fidelity of these simulations depends heavily on the accuracy of classical interatomic potentials governing the dynamics of many-atom systems. Here, this study critically assesses several popular empirical potentials for carbon, as well as machine learning interatomic potentials (MLIPs), in their ability to simulate a range of physical properties at high pressures and temperatures, including the diamond equation of state, its melting line, shock Hugoniot, uniaxial compressions, and the structure of liquid carbon. Empirical potentials fail to accurately predict the behavior of carbon under high pressure–temperature conditions. In contrast, MLIPs demonstrate quantum accuracy, with Spectral Neighbor Analysis Potential (SNAP) and atomic cluster expansion (ACE) being the most accurate in reproducing the density functional theory results. ACE displays remarkable transferability despite not being specifically trained for extreme conditions. Furthermore, ACE and SNAP exhibit superior computational performance on graphics processing unit-based systems in billion atom MD simulations, with SNAP emerging as the fastest. In addition to offering practical guidance in selecting an interatomic potential with a fine balance of accuracy, transferability, and computational efficiency, this work also highlights transformative opportunities for groundbreaking scientific discoveries facilitated by quantum-accurate MD simulations with MLIPs on emerging exascale supercomputers.

36 MATERIALS SCIENCE↗
DOE OSTI2026

ZENN: A thermodynamics-inspired computational framework for heterogeneous data–driven modeling

Traditional entropy-based methods—such as cross-entropy loss in classification problems—have long been essential tools for representing the information uncertainty and physical disorder in data and for developing artificial intelligence algorithms. However, the rapid growth of data across various domains has introduced new challenges, particularly the integration of heterogeneous datasets with intrinsic disparities. To address this, we introduce a zentropy-enhanced neural network (ZENN), extending zentropy theory into the data science domain via intrinsic entropy, enabling more effective learning from heterogeneous data sources. ZENN simultaneously learns both energy and intrinsic entropy components, capturing the underlying structure of multisource data. To support this, we redesign the neural network architecture to better reflect the intrinsic properties and variability inherent in diverse datasets. We demonstrate the effectiveness of ZENN on classification tasks and energy landscape reconstructions, showing its superior generalization capabilities and robustness-particularly in predicting high-order derivatives. In image and text classification tasks, ZENN demonstrates superior generalization by introducing a learnable temperature variable that models latent multisource heterogeneity, allowing it to surpass state-of-the-art models on CIFAR-10/100, BBC News, and AG News. As a practical application in materials science, we employ ZENN to reconstruct the Helmholtz energy landscape of Fe3Pt using data generated from density functional theory and capture key material behaviors, including negative thermal expansion and the critical point in the temperature–pressure space. Overall, this work presents a zentropy-grounded framework for data-driven machine learning, positioning ZENN as a versatile and robust approach for scientific problems involving complex, heterogeneous datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Origin and resummation of threshold logarithms in the lattice QCD calculations of PDFs

Many present lattice QCD approaches to calculate the parton distribution functions (PDFs) rely on a factorization formula or effective theory expansion of certain Euclidean matrix elements in boosted hadron states. In the quasi- and pseudo-PDF methods, the matching coefficient in the factorization or expansion formula includes large logarithms near the threshold, which arise from the subtle interplay of collinear and soft divergences of an underlying 3D momentum distribution. We use the standard prescription to resum such logarithms in the Mellin-moment space at next-to-leading logarithmic accuracy, which also accounts for the Dokshitzer-Gribov-Lipatov-Altarelli-Parisi evolution, and we show that it can suppress the PDF at large x . Unlike the deep inelastic scattering and Drell-Yan cross sections, the resummation formula is away from the Landau pole. We then apply our formulation to reanalyze the recent lattice results for the pion valence PDF, and find that within the current data sensitivity, the effect of threshold resummation is marginal for the accessible moments and the PDF at large x.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

VPS45 is required for both diffuse and tip growth of Arabidopsis thaliana cells

Introduction VPS45 belongs to the Sec1/Munc18 family of proteins, which interact with and regulate Qa-SNARE function during membrane fusion. We have shown previously that Arabidopsis thaliana VPS45 interacts with the SYP61/SYP41/VTI12 SNARE complex, which locates on the trans -Golgi network (TGN). It is required for SYP41 stability, and it functions in cargo trafficking to the vacuole and in cell expansion. It is also required for correct auxin distribution during gravitropism and lateral root growth. Results As vps45 knockout mutation is lethal in Arabidopsis, we identified a mutant, vps45-3 , with a point mutation in the VPS45 gene causing a serine 284-to-phenylalanine substitution. The VPS45-3 protein is stable and maintains interaction with SYP61 and SYP41. However, vps45-3 plants display severe growth defects with significantly reduced organ and cell size, similar to vps45 RNAi transgenic lines that have reduced VPS45 protein levels. Root hair and pollen tube elongation, both processes of tip growth, are highly compromised in vps45-3 . Mutant root hairs are shorter and thicker than those of wild-type plants, and are wavy. These root hairs have vacuolar defects, containing many small vacuoles, compared with WT root hairs with a single large vacuole occupying much of the cell volume. Pollen tubes were also significantly shorter in vps45-3 compared to WT. Discussion We thus show that VPS45 is essential for proper tip growth and propose that the observed vacuolar defects lead to loss of the turgor pressure needed for tip growth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

First-principles predictions of temperature-dependent infrared dielectric function of polar materials by including four-phonon scattering and phonon frequency shift

Recently, first-principles calculations based on density functional theory have been widely used to predict the temperature-dependent infrared spectrum of polar materials, but the calculations are usually limited to the harmonic frequency (0 K) and three-phonon scattering damping for the zone-center infrared-active optical phonon modes, and fail to predict the high-temperature infrared optical properties of materials such as sapphire (α–Al 2 O 3 ), GaAs, TiO 2 , etc., due to the neglect of high-order phonon scattering damping and phonon frequency shift. In this work, we implemented first-principles calculations to predict the temperature-dependent infrared dielectric function of polar materials by including four-phonon scattering and phonon frequency shift. The temperature-dependent phonon damping by including three- and four-phonon scattering as well as the phonon frequency shift by including cubic and quartic anharmonicity and the thermal expansion effect are calculated based on anharmonic lattice dynamics method. The infrared dielectric function of α–Al 2 O 3 is parameterized, and then the temperature-dependent infrared optical reflectance is determined. We find that our predictions agree better with the experimental data than the previous density functional theory-based methods. Lastly, this work will help to effectively predict the thermal radiative properties of polar materials at elevated temperature, which is generally difficult to measure, and will enable predictive design of new materials for radiative applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Functional methods for Heavy Quark Effective Theory

We use functional methods to compute one-loop effects in Heavy Quark Effective Theory. The covariant derivative expansion technique facilitates the efficient extraction of matching coefficients and renormalization group evolution equations. This paper pro- vides the first demonstration that such calculations can be performed through the algebraic evaluation of the path integral for the class of effective field theories that are (i) constructed using a non-trivial one-to-many mode decomposition of the UV theory, and (ii) valid for non-relativistic kinematics. We discuss the interplay between operators that appear at intermediate steps and the constraints imposed by the residual Lorentz symmetry that is encoded as reparameterization invariance within the effective description. The tools presented here provide a systematic approach for computing corrections to higher order in the heavy mass expansion; precision applications include predictions for experimental data and connections to theoretical tests via lattice QCD. A set of pedagogical appendices comprehensively reviews modern approaches to performing functional calculations algebraically, and derives contributions from a term with open covariant derivatives for the first time.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A Green’s function fast multipole method for computation of micromechanical fields in heterogeneous materials

Computation of micromechanical fields in heterogeneous materials is usually performed using either the finite element method or the Green’s function method based on FFTs. The finite element method allows for accurate discretization and for non-periodic boundary conditions but is computationally expensive. On the other hand, the FFT-based method is computationally efficient but requires discretization on a regular grid of hexahedral voxels. In this paper, a Green’s function method allowing for accurate discretization using tetrahedral elements and for non-periodic boundary conditions is proposed. The convolution is computed using the fast multipole method, which provides good accuracy even for low-order expansion due to the fast decay of interactions between elements. The proposed Green’s function fast multipole method is verified by comparison with analytical and FFT-based solutions. Furthermore, the computational time is analyzed and compared to the FFT-based method for non-periodic convolution. Finally, effective properties of an elastic polycrystalline microstructure containing thin intergranular cracks are computed and analyzed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Enhanced negative thermal expansion of boron-doped Fe 43 Mn 28 Ga 28.97 B 0.03 alloy

Enhanced negative thermal expansion (NTE) properties are achieved by introducing a little amount of boron in the Fe 43 Mn 28 Ga 28.97 B 0.03 alloy. As a result, this alloy shows a giant NTE coefficient of alpha(1) = -79.7 x 10 -6 K -1 in a wide temperature range from 277 K to 136 K. Compared to the NTE characteristics in Fe 43 Mn 28 Ga 29 , the NTE operation temperature window has expanded by 74% with the corresponding coefficient of thermal expansion increased by 57% within the NTE temperature window for the boron-doped Fe 43 Mn 28 Ga28.97B0.03. Additionally, in-situ synchrotron high-energy X-ray diffraction results suggest that by boron substitution, the large unit cell volume change across martensitic transformation and the wide phase transition temperature interval are responsible for the pronounced NTE behavior in Fe 43 Mn 28 Ga 28.97 B 0.03 . Moreover, for the Fe 43 Mn 28 Ga 28.97 B 0.03 NTE material, the compressive strength and strain are significantly improved compared with that of Fe 43 Mn 28 Ga 29 . The present study indicates that Fe 43 Mn 28 Ga 28.97 B 0.03 with enhanced NTE across martensitic transformation may be used for practical application as thermal-expansion compensators.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

The strongly constrained and appropriately normed (SCAN) meta-GGA exchange–correlation functional is constructed as a chemical environment-determined interpolation between two separate energy densities: one describes single-orbital electron densities accurately and another describes slowly varying densities accurately. To conserve constraints known for the exact exchange–correlation functional, the derivatives of this interpolation vanish in the slowly varying limit. While theoretically convenient, this choice introduces numerical challenges that degrade the functional’s efficiency. We have recently reported a modification to the SCAN meta-GGA, termed restored-regularized-SCAN (r 2 SCAN) , that introduces two regularizations into SCAN, which improve its numerical performance at the expense of not recovering the fourth order term of the slowly varying density gradient expansion for exchange. Here, we show the derivation of a progression of density functional approximations [regularized SCAN (rSCAN), r++SCAN, r 2 SCAN, and r 4 SCAN] with increasing adherence to exact conditions while maintaining a smooth interpolation. The greater smoothness of r 2 SCAN seems to lead to better general accuracy than the additional exact constraint of SCAN or r 4 SCAN does.

, correlation energy↗