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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 OSTI2025

Grain boundary segregation and chemical ordering in CoCrFeMnNi multi-principal element alloy

Owing to their far-from-dilute compositions, multi-principal element alloys (MPEAs) can exhibit unique combinations of engineering properties. As nearly all MPEAs are polycrystalline aggregates, it is necessary to understand the interactions of various elemental species with grain boundaries (GBs). This is of particular importance in extreme environments, such as radiation and elevated temperatures, where such interactions have implications on the properties of MPEAs. Herein, we employ atomistic simulations to generate a series of [001] asymmetric tilt GBs in a model CoCrFeMnNi MPEA and quantify solute interactions and segregation to these boundaries. We employ the Warren-Cowley order parameters to investigate the interplay between GB segregation and chemical short-range order (SRO). At temperatures above 800 K, simulation results reveal the segregation of Cr and Mn to CoCrFeMnNi GBs and show weak dependence of boundary solute excess on GB geometry, at least for the boundaries explored in this work. At temperatures in the range of 673–800 K, formation of domains rich in Cr is observed at GBs in agreement with experimental observations. Quantitative analysis shows that solute excess of various alloying elements decreases rapidly with the increase in temperature in the range of 1000–1200 K. Furthermore, we show that GB regions exhibit SRO characteristics that are distinct from the bulk crystals, leading to spatial variations in SRO. In broad terms, our study highlights the need to account for GB interactions with alloying elements when designing advanced MPEAs with novel chemistries.

Wang, Yitao [Lehigh University, Bethlehem, PA (Uni↗
DOE OSTI2021

Electric and magnetic black holes in a new nonlinear electrodynamics model

Highlights: • We introduce a new NED model which is comparable with the BI model in the weak-field limit. • We find an electric black hole solution in the context of Einstein’s gravity minimally coupled with the new NED model. • We study the thermal stability of the electric black hole solution. • Modified Smarr’s formula consistent with the first law of black hole thermodynamics is obtained. A new nonlinear electrodynamics (NED) model is introduced in the form of a nonpolynomial Lagrangian which admits static spherical and also plane wave solutions in a flat space. Upon coupling with gravity the electric field is finite and comparable with the Born–Infeld counterpart. The electric and magnetic black hole solutions in the Einstein’s gravity coupled with this NED model are presented. The solutions give both asymptotically and in the weak field limit Reissner–Nordström (RN) black hole and unlike the other known models our electric solution is expressed in terms of elementary functions in a closed form. We study the first law and derive the modified Smarr’s formula for the electric type extension of our model. Considerable rich structure, especially thermodynamic ones, ranging from first to the second order phase transitions are added to the RN black hole of linear electrodynamics with this NED model. Having the exact solution for the metric function at our disposal we investigate the stability of the electric black hole from both the thermodynamical and causal points of view.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Hydrodynamization times of a holographic fluid far from equilibrium

Here we investigate several hydrodynamization times for an ensemble of different far-from-equilibrium solutions of the strongly coupled $\mathscr{N}$ = 4 supersymmetric Yang-Mills plasma undergoing Bjorken flow. For the ensemble of initial data analyzed in the present work, we find that, with typical tolerances between 3% to 5%, the average hydrodynamization time associated with the late time convergence of the pressure anisotropy to the corresponding Borel resummed hydrodynamic attractor is approximately equal to the average hydrodynamization time associated with the Navier-Stokes result, while both are shorter than the average hydrodynamization time associated with second-order hydrodynamics. On the other hand, we find that the entropy density of the different solutions coalesces to second-order hydrodynamics long before entering in the Navier-Stokes regime. A clear hierarchy between the different average hydrodynamization times of the Bjorken expanding fluid is established for the set of analyzed initial data, comprising also some solutions which, whilst satisfying the dominant and the weak energy conditions at the initial time, evolve such as to transiently violate one or both conditions when the fluid is still far from equilibrium. In particular, solutions violating the weak energy condition are generally found to take a longer time to enter in the hydrodynamic regime than the other solutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Parity solution to the strong CP problem and a unified framework for inflation, baryogenesis, and dark matter

It has been known for some time that asymptotic parity invariance of weak interactions can provide a solution to the strong CP problem without the need for the axion. Left-right symmetric theories which employ a minimal Higgs sector consisting of a left-handed and a right-handed doublet is an example of such a theory wherein all fermion masses arise through a generalized seesaw mechanism. In this paper we present a way to understand the origin of matter-antimatter asymmetry as well as the dark matter content of the universe in these theories using the Affleck-Dine (AD) leptogenesis mechanism and inflaton decay, respectively. Three gauge singlet fermions are needed for this purpose, two of which help to implement the Dirac seesaw for neutrino masses while the third one becomes the non-thermal dark matter candidate. A soft lepton number breaking term involving the AD scalar field is used to generate lepton asymmetry which suffers no wash-out effects and maintains the Dirac nature of neutrinos. This framework thus provides a unified description of many of the unresolved puzzles of the standard model that require new physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A species scale-driven breakdown of effective field theory in time-dependent string backgrounds

We present a novel way in which effective field theory (EFT) can break down in cosmological string backgrounds depending on the behavior of the quantum gravity cutoff in infinite distance limits, known as the species scale $Λ_s$. Namely, EFT can break down if the species scale $Λ_s$ falls off so rapidly as the Friedmann-Robertson-Walker (FRW) scale factor grows from some initial value $a_i$ to some final value $a_f$ that the physical momentum of an initial Hubble-sized perturbation $\sim H_i^{-1}$ grows to exceed the species scale. For EFT to remain valid, a new condition $H_i \frac{a_i}{a_f} \ll Λ_{s,f}$ must hold, which is distinct from Trans-Planckian conditions discussed in the literature. Using the universal relation $\frac{\nabla m}{m} \cdot \frac{\nabla Λ_s}{Λ_s} = \frac{1}{d-2}$ in the infinite distance limits of moduli space where $m$ is the mass scale of the lightest tower and $\nabla$ measures variations with respect to the canonical metric on moduli space, we show that spatially flat FRW solutions in the string landscape violate this condition or at best marginally satisfy it. However, we find that sufficiently large negative spatial curvature always avoids a breakdown. To avoid EFT breakdown, we derive an upper bound on the duration of quasi-de Sitter expansion that classically evolves to decelerated expansion. Our bound is proportional to the Trans-Planckian Censorship Conjecture (TCC) bound, with the advantage that it applies to any FRW solution in the string landscape. Finally, we distinguish EFT breakdown from TCC violation, the latter being a quantum gravity constraint rather than an EFT limitation. Perhaps our most surprising finding is that in any flat FRW solution that develops a weakly coupled string at future infinity the EFT inevitably breaks down.

Cosmology and Nongalactic Astrophysics (astro-ph.C↗
DOE OSTI2021

A simple model of a strong shock driven by a spherical or cylindrical piston

A simple model of piston-driven spherical and cylindrical shocks is suggested. The model is based on a consistent use of two factors: (a) an almost uniform pressure across the shocked layer and, (b) continuous geometrical stretching of the surface elements of the expanding piston. It turns out that for a uniform pre-shock medium the gas between the piston and the shock behaves essentially as an incompressible fluid. An algebraic equation for the shock vs piston position is obtained. Detailed evaluation of the accuracy of the proposed solution shows that its accuracy is a few percent for the adiabatic index γ = 5/3 (as in ideal plasma). A closed-form solution describing enhancement of a weak ambient magnetic field by the shock is presented. The proposed model of piston-driven shocks goes beyond the classical self-similar solutions in that it: (1) naturally covers an early, non-asymptotic dynamics and its transition to asymptotic regime; (2) allows for smooth radial density variation of an ambient gas of the form of bumps, dimples or ramps between two constant values; and (3) allows for smooth temporal variation of piston velocity of the form of bumps, dimples, or ramps. Furthermore, this simple and versatile model provides some new insights into a classical hydrodynamical problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

A Perturbative Solution for Nonlinear Stratified Upwelling over a Frictional Slope

Abstract A perturbative solution of simplified primitive equations for nonlinear weakly stratified upwelling over a frictional slope is found that resolves the vertical structure of velocity fields and can satisfy Ertel’s potential vorticity conservation in the stratified inviscid interior. The solution uses assumptions consistent with the model proposed by Lentz and Chapman, including a steady-state, constant cross-shore density gradient, no alongshore gradients, laterally inviscid, and consideration of cross-shore advection of alongshore momentum. The solution resolves the vertical structure of velocity fields (including subsurface maxima of compensational flow, not resolved by Lentz and Chapman) and can satisfy Ertel’s potential vorticity conservation in the stratified inviscid interior. The dynamics are similar to Lentz and Chapman; bottom stress balances alongshore wind stress in a homogeneous density ocean and is replaced by nonlinear cross-shore transport of alongshore momentum as the Burger number (S=αN/f, whereα,N, andfare the bottom slope, buoyancy frequency, Coriolis frequency, respectively) increases. When the solution uses the empirical relation between cross-shore and vertical density gradients proposed by Lentz and Chapman, vorticity conservation is not satisfied and the nonlinear momentum transport estimated by the solution linearly increases withS, asymptotically matching Lentz and Chapman forS< 1. When the solution conserves interior potential vorticity, the momentum transport is proportional toS 2 forS< 1 and is in better agreement with numerical simulations.

Oceanography↗
DOE OSTI2020

Transverse momentum broadening of a jet in quark-gluon plasma: an open quantum system EFT

We utilize the technology of open quantum systems in conjunction with the recently developed effective field theory for forward scattering to address the question of massless jet propagation through a weakly-coupled quark-gluon plasma in thermal equilibrium. We discuss various possible hierarchies of scales that may appear in this problem, by comparing thermal scales of the plasma with relevant scales in the effective field theory. Starting from the Lindblad equation, we derive and solve a master equation for the trans- verse momentum distribution of a massless quark jet, at leading orders both in the strong coupling and in the power counting of the effective field theory. Markovian approximation is justified in the weak coupling limit. Using the solution to the master equation, we study the transverse momentum broadening of a jet as a function of the plasma temperature and the time of propagation. We discuss the physical origin of infrared sensitivity that arises in the solution and a way to handle it in the effective field theory formulation. We suspect that the final measurement constraint can only cut-off leading infrared singularities and the solution to the Markovian master equation resums a logarithmic series. This work is a stepping stone towards understanding jet quenching and jet substructure observables on both light and heavy quark jets as probes of the quark-gluon plasma.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Efficient Intermolecular Energy Exchange and Soft-ionization of Water at Nanoplatelet Interfaces

X-ray, energetic photon and electron irradiation can ionize and electronically excite target atoms and molecules. These excitations undergo complicated relaxation and energy transfer processes that ultimately determine the manifold of system responses to the deposited excess energy. In weakly bound gas- and solution-phase samples, intermolecular Coulomb decay (ICD) and electron-transfer mediated decay (ETMD) can occur with neighboring atoms or molecules leading to efficient transfer of the excess energy to the surroundings. In ionic solids such as metal-oxides, intra- and inter-atomic Auger decay produces localized final states that lead to lattice damage and typically removal of cations from the substrate. The relative importance of Auger stimulated damage (ASD) versus ICD and ETMD in micro-solvated nanoparticle interfaces is not known. Though ASD is generally expected, essentially no lattice damage and very efficient ICD and ETMD resulting from ionization and electronic excitation of micro-solvated boehmite (AlOOH) nanoplatelets has been observed. Efficient energy transfer and soft ionization of interfacial molecules is likely a general phenomenon at gas-oxyhydroxide nanoparticle interfaces where the density of states of the ionized chemisorbed species significantly overlap the core hole states of the solid.

Jones, Brant M.↗
DOE OSTI2022

An Asymptotically Compatible Coupling Formulation for Nonlocal Interface Problems with Jumps

Here, we introduce a mathematically rigorous formulation for a nonlocal interface problem with jumps and propose an asymptotically compatible finite element discretization for the weak form of the interface problem. After proving the well-posedness of the weak form, we demonstrate that solutions to the nonlocal interface problem converge to the corresponding local counterpart when the nonlocal data are appropriately prescribed. Several numerical tests in one and two dimensions show the applicability of our technique, its numerical convergence to exact nonlocal solutions, its convergence to the local limit when the horizons vanish, and its robustness with respect to the patch test.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Ascending Columns, WTG, and Convective Aggregation

Analytic solutions are derived for a convecting atmosphere with mean ascent using a zero-buoyancy bulk-plume approximation for moist convection. It has been suggested that such solutions should serve as a model for the relationship between humidity, instability, and precipitation in the tropics, but it is shown here that this interpretation is incompatible with the observed weak temperature gradient (WTG). Instead, the solutions can be used to understand the atmospheric state averaged over all tropical convecting regions. Further, using the analytic solutions in this way, they predict the changes in humidity, instability, and precipitation as a function of the size of the moist patch in a convectively aggregated state.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Application of Portable Parallelization Strategies for GPUs on track reconstruction kernels

Utilizing the computational power of GPUs is one of the key ingredients to meet the computing challenges presented to the next generation of High-Energy Physics (HEP) experiments. Unlike CPUs, developing software for GPUs often involves using architecturespecific programming languages promoted by the GPU vendors and hence limits the platform that the code can run on. Various portability solutions have been developed to achieve portable, performant software across different GPU vendors. Given the rapid evolution of these portability solutions, an early adoption of them in simple HEP testbed applications will help us understand the strengths and weaknesses of respective approaches.We apply several portability solutions, including Alpaka, Kokkos, SYCL and std::execution::par, on kernels for track propagation extracted from the mkFit project. We report on the development experience of the same application with different portability solutions, as well as their performance on GPUs, measured as the throughput of the kernels, from different manufacturers such as NVIDIA, AMD and Intel.

Kwok, Martin [Fermilab] (ORCID:0000000286936146)↗
DOE OSTI2022

A model of thermal creep and annealing in finite domains based on coupled dislocation climb and vacancy diffusion

Here, we develop a framework to investigate thermal creep and annealing in finite domains, where the climb motion of discrete dislocations is coupled to the diffusion of a continuum vacancy field. The model is first formulated in a continuum finite-deformation setting. All governing equations and boundary conditions are obtained from a unified irreversible thermodynamics principle. The resulting model couples a mechanical boundary value problem (BVP), a vacancy diffusion BVP, and the climb and glide motion of the discrete dislocation network within the crystal. The framework is then linearized for implementation in three-dimensional (3D) discrete dislocation dynamics (DDD) simulations for arbitrary anisotropic crystals. A solution scheme is developed based on the superposition principle, which is imposed weakly on the dislocation network to obtain a Galerkin solution for the nodal climb velocities. The framework includes diffusional (Nabarro–Herring) creep deformation as well as dislocation creep by climb-assisted-glide. The method is applied to simulate the annealing of vacancy loops in Al, with good agreement to experimental measurements by Silcox and Hirsch. We further consider the effects of annealing under stress, and of the proximity of the vacancy loops to loaded and free boundaries Simulations in polycrystalline materials are carried out to highlight the effects of the grain size on dislocation climb and vacancy loop annealing. The method is also applied to estimate the creep rate due to climb-assisted glide of jogged-screw dislocations in γ-TiAl, and results are compared to experiments by Viswanathan et al. Finally, we discuss the effects of uniaxial and hydrostatic stresses on the two diffusive deformation pathways of the material, namely Nabarro–Herring creep and dislocation climb.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Diffeomorphism invariance and quantum mechanical paradoxes

Paradoxes in gravitational physics, such as grandfather paradoxes with closed timelike curves or the AMPS paradox, are often constructed in a weak gravity regime but upon further examination engender strong gravitational responses such as unstable Cauchy horizons or firewalls. In contrast, some proposed paradoxes in nonrelativistic quantum mechanics ignore gravity completely. Such nonrelativistic proposed paradoxes are often not gauge invariant — they use local operators which should be forbidden by diffeomorphism-invariant quantum gravity. Ignoring this complication is reasonable if there is a consistent weak gravity regime where the paradox can be formulated with gauge invariant observables up to some order in Newton’s constant. Here, we show that this approach remains inconsistent due to a lack of analyticity of the necessary solutions. As a consequence, there is no consistent weak gravity, diffeomorphism invariant embedding of such paradoxes—just as in other gravitational paradoxes they generate a strong gravitational response and are in principle sensitive to quantum gravity.

quantum gravity↗
DOE OSTI2021

Implementing a neural network interatomic model with performance portability for emerging exascale architectures

The two main thrusts of computational science are increasingly accurate predictions and faster calculations; to this end, the zeitgeist in molecular dynamics (MD) simulations is pursuing machine learned and data driven interatomic models, e.g. neural network potentials, and novel hardware architectures, e.g. GPUs. Current implementations of neural network potentials are orders of magnitude slower than traditional interatomic models and while looming exascale computing offers the ability to run large, accurate simulations with these models, achieving portable performance for MD with new and varied exascale hardware requires rethinking traditional algorithms, using novel data structures, and library solutions. We re-implement a neural network interatomic model in CabanaMD, an MD proxy application, built on libraries developed for performance portability. Our implementation shows significantly improved thread scaling in this complex kernel as compared to a current LAMMPS implementation, across both strong and weak scaling. Our single-source solution enables simulations up to 20 million atoms on a single CPU node and 4 million atoms with improved performance on a single GPU. Furthermore, we also explore parallelism and data layout choices (using flexible data structures called AoSoAs) and their effect on performance, seeing up to ~50% and ~5% improvements in performance on a GPU by choosing the right level of parallelism and data layout respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Brane-jet instabilities

With one exception, all known non-supersymmetric AdS 4 and AdS 5 vacua of gauged maximal supergravities that descend from string and M theory have been shown to have modes with mass below the BF bound. The remaining non-supersymmetric AdS solution is perturbatively stable within gauged maximal supergravity, and hence appears to contradict recent conjectures about the AdS stability based on the weak gravity conjecture. We show that this solution is actually unstable by exhibiting a new decay channel, which is only visible when the solution is uplifted to eleven dimensions. In particular, M2 brane probes at generic locations inside the internal manifold are attracted to the Poincaré horizon, only to be expelled as “brane jets” along certain directions of the internal manifold. Such instabilities can arise in any non-supersymmetric AdS vacuum in any dimension. When a brane-jet instability is present, the force that expels the branes is the same as the force felt by a probe brane whose mass is less than its charge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

First-principles study of hydrogen behavior near W/WC interfaces

Hydrogen (H) solution, migration, and binding to vacancies near the tungsten/tungsten carbide (W/WC) interfaces based on hcp WC or bcc W (W/WCb and Wb/WC) have been studied by first-principles simulations to provide insights into the effect of C on H behavior in W exposed to C deposition in fusion reactors. The H behavior near the W/WC interfaces is related to the tensile or compressive strain due to the lattice match and interfacial effects. Near the W/WCb interface, the H solution energy in hcp WC increases approaching the interface, while it decreases from the W side to the interface. The configuration change of the W slab significantly decreases the H solution energy but has only a modest effect on the H migration energy barrier in comparison with the values in bcc W. The interface enhances the H binding to vacancies in WC layers. Both the interface and configuration adjustment of the W slab reduce the H binding to vacancies on the W side of the interface. Near the Wb/WC interface, H solution energies in both WC and W slabs weakly decrease approaching the interface. The configuration change of the WC slab significantly increases the H solution energy and binding energy to vacancies but decreases the H migration energy barrier in comparison with the values in hcp WC. The H energetics near the W/WC interfaces indicate the likelihood of H localization and diffusion in the W side of the interface, rather than diffusing through the interface into WC layers.

Yang, L. (ORCID:0000000322166071)↗
DOE OSTI2020

The Effect of Acetylation on Iron Uptake and Diffusion in Water Saturated Wood Cell Walls and Implications for Decay

Acetylation is widely used as a wood modification process that protects wood from fungal decay. The mechanisms by which acetylation protects wood are not fully understood. With these experiments, we expand upon the literature and test whether previously observed differences in iron uptake by wood were a result of decreased iron binding capacity or slower diffusion. We measured the concentration of iron in 2 mm thick wood sections at 0, 10, and 20% acetylation as a function of time after exposure to iron solutions. The iron was introduced either strongly chelated with oxalate or weakly chelated with acetate. The concentrations of iron and oxalate in solution were chosen to be similar to those found during brown rot decay, while the concentration of iron and acetate matched previous work. The iron content of oxalate-exposed wood increased only slightly and was complete within an hour, suggesting little absorption and fast diffusion, or only slight surface adsorption. The increase in iron concentration from acetate solutions with time was consistent with Fickian diffusion, with a diffusion coefficient on the order of 10 -16 m 2 s -1 . The rather slow diffusion rate was likely due to significant binding of iron within the wood cell wall. The diffusion coefficient did not depend on the acetylation level; however, the capacity for iron absorption from acetate solution was greatly reduced in the acetylated wood, likely due to the loss of OH groups. We explored several hypotheses that might explain why the diffusion rate appears to be independent of the acetylation level and found none of them convincing. Implications for brown rot decay mechanisms and future research are discussed.

54 ENVIRONMENTAL SCIENCES↗