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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Broadband‐Tunable Third‐Harmonic Generation Using Phase‐Change Chalcogenides

Despite remarkable progress in passive nonlinear nanophotonics, dynamically controlled ultracompact nonlinear optical sources with high efficiency remain elusive. Nonvolatility, large refractive index contrast between amorphous and crystalline phases, low thermal threshold for crystallization, and particularly high‐third‐order nonlinear optical susceptibility of phase‐change alloy Ge 2 Sb 2 Te 5 (GST) make it a promising candidate for active subwavelength metaphotonic structures for realization of third‐harmonic generation (THG) devices. Herein, a GST‐based asymmetric Fabry–Perot cavity is numerically designed and experimentally demonstrated to show a dynamically reconfigurable structure with a large shift of the THG resonant band. In addition, continuous resonant spectral shifting bridged by a precisely controlled semicrystalline phase of GST is realized. Tunable THG with the fundamental wavelength ranging from 1150 to 1400 nm is presented, which corresponds to a broadband THG source in the violet‐blue visible wavelength range. Herein, the potential of GST subwavelength structures as a reliable platform for realization of the broadband‐tunable frequency‐conversion sources for applications such as THG microscopy and optical communication is indicated.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Thickness and Spin Dependence of Raman Modes in Magnetic Layered Fe 3 GeTe 2

2D layered Fe 3 GeTe 2 has attracted increasing attention due to its high magnetic ordering temperature and novel physical properties. Lattice dynamics is a fundamental property of Fe 3 GeTe 2 , and its relationships with the number of layers and interlayer spin ordering have not yet been explored in depth. Here, by first-principles density functional theory calculations, the phonon vibrations and Raman intensities of Fe 3 GeTe 2 are systematically studied from the bulk to monolayer structures. Furthermore, the spin-phonon coupling effect is investigated by considering different interlayer magnetic orderings: ferromagnetic and antiferromagnetic. It is found that the frequencies of Raman modes in Fe 3 GeTe 2 exhibit considerable dependence on the layer number and spin ordering. In this work, the results not only reveal the notable spin-phonon interactions in Fe 3 GeTe 2 , but also demonstrate that Raman modes can be utilized for characterizing the sample thickness and interlayer spin ordering in this 2D magnet.

2D magnets↗
DOE OSTI2023

Designing Magnetic Properties in CrSBr through Hydrostatic Pressure and Ligand Substitution

Abstract Magnetic van der Waals (vdW) materials are a promising platform for producing atomically thin spintronic and optoelectronic devices. The A‐type antiferromagnet CrSBr has emerged as a particularly exciting material due to its high magnetic ordering temperature, semiconducting electrical properties, and enhanced chemical stability compared to other vdW magnets. Exploring mechanisms to tune its magnetic properties will facilitate the development of nanoscale devices based on vdW materials with designer magnetic properties. Here it is investigated how the magnetic properties of CrSBr change under pressure and ligand substitution. Pressure compresses the unit cell, increasing the interlayer exchange energy while lowering the Néel temperature. Ligand substitution, realized synthetically through Cl alloying, anisotropically compresses the unit cell and suppresses the Cr‐halogen covalency, reducing the magnetocrystalline anisotropy energy and decreasing the Néel temperature. A detailed structural analysis combined with first‐principles calculations reveals that alterations in the magnetic properties are intricately related to changes in direct Cr–Cr exchange interactions and the Cr–anion superexchange pathways. Further, it is demonstrated that Cl alloying enables chemical tuning of the interlayer coupling from antiferromagnetic to ferromagnetic, which is unique among known two‐dimensional magnets.

Telford, Evan J.↗
DOE OSTI2020

Synthesis and Structure of Uranium‐Silylene Complexes

Abstract While carbene complexes of uranium have been known for over a decade, there are no reported examples of complexes between an actinide and a „heavy carbene.“ Herein, we report the syntheses and structures of the first uranium‐heavy tetrylene complexes: (CpSiMe 3 ) 3 U‐Si[PhC(NR) 2 ]R’ (R= t Bu, R’=NMe 2 1 ; R= i Pr, R’=PhC(N i Pr) 2 2 ). Complex 1 features a kinetically robust uranium‐silicon bonding interaction, while the uranium‐silicon bond in 2 is easily disrupted thermally or by competing ligands in solution. Calculations reveal polarized σ bonds, but depending on the substituents at silicon a substantial π‐bonding interaction is also present. The complexes possess relatively high bond orders which suggests primarily covalent bonding between uranium and silicon. These results comprise a new frontier in actinide‐heavy main‐group bonding.

Brackbill, I. Joseph↗
DOE OSTI2021

IMEX Runge-Kutta Parareal for Non-diffusive Equations

Parareal is a widely studied parallel-in-time method that can achieve meaningful speedup on certain problems. However, it is well known that the method typically performs poorly on non-diffusive equations. This paper analyzes linear stability and convergence for IMEX Runge-Kutta Parareal methods on non-diffusive equations. By combining standard linear stability analysis with a simple convergence analysis, we find that certain Parareal configurations can achieve parallel speedup on non-diffusive equations. These stable configurations all posses low iteration counts, large block sizes, and a large number of processors. Numerical examples using the nonlinear Schrodinger equation demonstrate the analytical conclusions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A three-point form factor through five loops

We bootstrap the three-point form factor of the chiral part of the stress­tensor supermultiplet in planar $\mathcal{N}$ = 4 super-Yang-Mills theory, obtaining new results at three, four, and five loops. Our construction employs known conditions on the first, second, and final entries of the symbol, combined with new multiple-final-entry conditions, “extended-Steinmann-like” conditions, and near-collinear data from the recently-developed form factor operator product expansion. Our results are expected to give the maximally transcendental parts of the gg → Hg and H → ggg amplitudes in the heavy-top limit of QCD. At two loops, the extended-Steinmann-like space of functions we describe contains all transcendental functions required for four-point amplitudes with one massive and three massless external legs, and all massless internal lines, including processes such as gg → Hg and γ * → $q\overline{q}g$. We expect the extended-Steinmann-like space to contain these amplitudes at higher loops as well, although not to arbitrarily high loop order. We present evidence that the planar $\mathcal{N}$ = 4 three-point form factor can be placed in an even smaller space of functions, with no independent ζ values at weights two and three.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Effect of tension during sulfonation stabilization for UHMWPE-derived carbon fibers

Polyethylene is a promising low-cost alternative precursor material for carbon fiber production, but it has yet to show mechanical properties near or surpassing polyacrylonitrile-derived carbon fibers. The high molecular weight and order of ultra-high molecular weight polyethylene (UHMWPE) may offer a pathway to realizing this promise by enabling long-range graphitic structure formation and superior mechanical properties. The tension applied during the precursor stabilization process is crucial to maintaining the shape of the fibers during the conversion process, but no published study has yet probed the relationship between sulfonation tension and carbon fiber microstructure and mechanical properties. In this work, a logarithmic sweep of tensile stress was applied to UHMWPE fibers during the stabilization process followed by carbonization. Increasing tension significantly reduced fiber shrinkage, resulted in straighter fibers with less severe kink bands, and greatly improved the mechanical properties of the fibers. Raman spectroscopy and X-ray diffraction revealed that in all cases the carbon fibers were largely amorphous, but increasing tension resulted in increased size and alignment of the turbostratic crystallites with the fiber axis. Large voids were present in the sample fibers, so the Griffith-Irwin relation was employed to predict the potential ultimate tensile strength of the fibers with voids reduced to sizes comparable to commercially produced fibers. Furthermore, this work demonstrates the importance of tension applied during the stabilization of polyethylene fibers for carbon fiber production and establishes a framework for achieving high mechanical properties from these precursors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Feature extraction for subtle anomaly detection using semi-supervised learning

The demand for automated and effective monitoring techniques has soared with the increased digitization of industrial monitoring systems. State-of-the-art machine learning methods are effectively detecting abrupt changes in system states. However, these methods lack comparable maturity in detecting subtle changes that may be signs of incipient faults. This manuscript argues that the current anomaly detection methods can be enhanced by exploring weak patterns to enable subtle variation detection. Specifically, the concept of semi-supervised learning is employed, with labels representing knowledge about some anomalous conditions of a system. The basic idea is to extract a candidate set of weak patterns discarded by state-of-the-art baselining algorithms. With few labeled anomalous data, the algorithm selects the weak patterns and allows for their possible fusion using the highest sensitivity to the labeled anomalies. Here, the method’s applicability is demonstrated using a representative pressurized water reactor (PWR) model simulated by Dymola.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

HTR-1.3 solver: Predicting electrified combustion using the hypersonic task-based research solver

Here this manuscript presents an updated open-source version of the Hypersonics Task-based Research (HTR) solver. The solver, whose main features are presented in Di Renzo et al. (2020) and Di Renzo & Pirozzoli (2021), is designed for direct numerical simulation of reacting flows at high Reynolds numbers. This new version extends the applications of the HTR solver to turbulent combustion in the presence of external electric fields. In particular, a new distributed Poisson solver compatible with heterogeneous architectures has been incorporated in the algorithm to compute the electric potential distribution in bi-periodic configurations. The drift fluxes of the electrically charged species are now included in the transport equations using a targeted essentially non-oscillatory scheme. A verification of these new features of the solver is provided using one-dimensional burner stabilized flames, whereas a three dimensional turbulent flame is utilized to discuss the scalability of the proposed numerical tool.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Entropy stable modal discontinuous Galerkin schemes and wall boundary conditions for the compressible Navier-Stokes equations

Entropy stable schemes ensure that physically meaningful numerical solutions also satisfy a semi-discrete entropy inequality under appropriate boundary conditions. Here in this work, we describe a discretization of viscous terms in the compressible Navier-Stokes equations which enables a simple and explicit imposition of entropy stable no-slip and reflective (symmetry) wall boundary conditions for discontinuous Galerkin (DG) discretizations. Specifically, we derive methods for imposing adiabatic no-slip and reflective (symmetry) boundary conditions for modal entropy stable DG formulations which preserve a semi-discrete entropy inequality. Numerical results confirm the robustness and accuracy of the proposed approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

An extension of the localized artificial diffusivity method for immiscible and high density ratio flows

The localized artificial diffusivity (LAD) method is widely regarded as the preferred multi-material regularization scheme for the compact finite difference method, because it is conservative, easy to implement, and generally robust for a wide range of multi-material problems. However, traditional LAD methods face significant challenges when applied to flows with large density ratios and when maintaining thermodynamic equilibrium across material interfaces. These limitations arise from the formulation of the artificial diffusivity flux and the reliance on enthalpy diffusion for interface regularization. Additionally, traditional LAD methods struggle to ensure stability under large density ratio conditions, fail to maintain a finite interface thickness, and are therefore unsuitable for modeling immiscible interfaces. Here, in this work, we discuss the origins of these issues in traditional LAD methods and propose modifications which enable the simulation of large density ratio and immiscible flows. The proposed method targets the artificial diffusion fluxes at gradients and ringing in the volume fraction, rather than the mass fraction in traditional methods, to consistently regularize large density ratio interfaces. Furthermore, the proposed method introduces an artificial bulk density diffusion term to enforce equilibrium conditions across interfaces. To address the challenge of modeling immiscible flows, a conservative diffuse interface term is incorporated into the formulation to ensure a finite interface thickness. Specific consideration is taken in the design of the method to ensure that these crucial properties are maintained for N -material flows. The effectiveness of the proposed method is demonstrated through a series of canonical test cases, and its accuracy is validated by comparison with experimental data on micro-bubble collapse in water. These results highlight the method’s robustness and its ability to overcome the limitations of traditional LAD approaches.

Artificial diffusivity↗
DOE OSTI2020

Xcompact3D: An open-source framework for solving turbulence problems on a Cartesian mesh

Xcompact3D is a Fortran 90–95 open-source framework designed for fast and accurate simulations of turbulent flows, targeting CPU-based supercomputers. It is an evolution of the flow solver Incompact3D which was initially designed in France in the mid-90’s for serial processors to solve the incompressible Navier–Stokes equations. Incompact3D was then ported to parallel High Performance Computing (HPC) systems in the early 2010’s. Very recently the capabilities of Incompact3D have been extended so that it can now tackle more flow regimes (from incompressible flows to compressible flows at low Mach numbers), resulting in the design of a new user-friendly framework called Xcompact3D. The present manuscript presents an overview of Xcompact3D with a particular focus on its functionalities, its ready-to-run simulations and a few case studies to demonstrate its impact.

17 WIND ENERGY↗
DOE OSTI2023

Towards critical and supercritical electromagnetic fields

Abstract The availability of ever stronger, laser-generated electromagnetic fields underpins continuing progress in the study and application of nonlinear phenomena in basic physical systems, ranging from molecules and atoms to relativistic plasmas and quantum electrodynamics. This raises the question: how far will we be able to go with future lasers? One exciting prospect is the attainment of field strengths approaching the Schwinger critical field ${E}_{\mathrm{cr}}$ in the laboratory frame, such that the field invariant ${E}^2-{c}^2{B}^2>{E}_{\mathrm{cr}}^2$ is reached. The feasibility of doing so has been questioned, on the basis that cascade generation of dense electron–positron plasma would inevitably lead to absorption or screening of the incident light. Here we discuss the potential for future lasers to overcome such obstacles, by combining the concept of multiple colliding laser pulses with that of frequency upshifting via a tailored laser–plasma interaction. This compresses the electromagnetic field energy into a region of nanometre size and attosecond duration, which increases the field magnitude at fixed power but also suppresses pair cascades. Our results indicate that laser facilities with peak power of tens of PW could be capable of reaching ${E}_{\mathrm{cr}}$ . Such a scenario opens up prospects for the experimental investigation of phenomena previously considered to occur only in the most extreme environments in the universe.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Crystal Structures, Optical Behavior, and Magnetic Properties in Hydrated Lanthanide Iron Sulfates

Single crystals of LnFe(SO 4 ) 3 (H 2 O) 2 (Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Dy, Ho, Er, Tm; compounds 1–11) and LnFe(SO 4 ) 3 (H 2 O) (Ln = Tm, Yb, Lu; compounds 12–14) were synthesized under hydrothermal conditions. Single-crystal X-ray diffraction (SCXRD) analysis revealed that the dihydrated compounds (1–11) crystallize in centrosymmetric (CS) structures, with the lanthanide ions adopting eight-coordinate geometries. In contrast, the monohydrated compounds (12–14) exhibit noncentrosymmetric (NCS) structures, where the lanthanide ions are seven-coordinated. Vibrating sample magnetometry (VSM) confirmed that compounds 2, 4, and 7–11 are paramagnetic below 400 K, with compound 8 displaying the highest magnetic susceptibility. Compounds 1, 5, 6, 13, and 14 show a sharp increase in magnetic susceptibility at Néel temperatures ( T N ) of approximately 72, 76, 70, 58, and 56 K, respectively, indicating antiferromagnetic ordering. High-temperature magnetic susceptibility measurements further support the presence of antiferromagnetic transitions in these compounds. Second harmonic generation (SHG) measurements showed that the noncentrosymmetric Yb (compound 13) and Lu (compound 14) compounds exhibit SHG intensities of 0.3× and 1.6× that of potassium dihydrogen phosphate (KDP), respectively.

anions↗
DOE OSTI2020

Iodine orbital moment and chromium anisotropy contributions to CrI 3 magnetism

The recent discovery of two-dimensional (2D) magnets, with a number of interesting magnetic properties, has drawn much interest due to their potential for future 2D spintronic device applications. CrI 3 , a van der Waals magnet, exhibits two-dimensional ferromagnetism even in monolayer form, stabilized by strong magnetic anisotropy. Its interlayer magnetic ordering is coupled to structural layer stacking, implying that the charge density distribution mediating van der Waals interactions plays a key role in the magnetic interaction between the layers. Using polarization-dependent x-ray spectroscopy, we investigated the response of the electronic environment around Cr and I sites to structural changes of layer stacking order. The highly anisotropic nature of the Cr local environment is significantly enhanced and is accompanied by changes in the valence band, in the rhombohedral phase. Magnetic spectroscopy measurements reveal a sizable iodine orbital moment, indicating the iodine contribution to magnetic anisotropy. Finally, our results uncover an important role for the extended nature of anisotropic Cr orbital states in dictating interlayer magnetic interactions and the iodine contribution to magnetic anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermally frustrated phase transition at high pressure in B 2-ordered FeV

X-ray diffraction measurements of equiatomic B2-ordered FeV were performed in a diamond-anvil cell at room temperature at several pressure points up to 80 GPa that showed the cubic phase to be stable with no indication of structural phase transitions. Density functional theory at 0 K predicts Fermi surface nesting, an electronic topological transition, and a phonon dynamical instability within the experimentally investigated pressure range. Nevertheless, the instability is absent in phonon dispersion curves extracted from ab initio molecular dynamics simulations below the critical volume at temperatures as low as 10 K, indicating that thermal atomic displacements can frustrate the phase transition by renormalizing the phonon dispersion curves. Ferrimagnetism is critical for the stability of the cubic phase at low temperature, but thermal atomic displacements are enough to support the structure at and above the Néel temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Diffusion Synthetic Acceleration for Heterogeneous Domains, Compatible with Voids

A standard approach to solving the S N transport equations is to use source iteration with diffusion synthetic acceleration (DSA). Although this approach is widely used and effective on many problems, there remain some practical issues with DSA preconditioning, particularly on highly heterogeneous domains. For large-scale parallel simulation, it is critical that both (a) preconditioned source iteration converges rapidly and (b) the action of the DSA preconditioner can be applied using fast, scalable solvers, such as algebraic multigrid (AMG). For heterogeneous domains, these two interests can be at odds. In particular, there exist DSA diffusion discretizations that can be solved rapidly using AMG, but they do not always yield robust/fast convergence of the larger source iteration. Conversely, there exist robust DSA discretizations where source iteration converges rapidly on difficult heterogeneous problems, but fast parallel solvers like AMG tend to struggle applying the action of such operators. Moreover, very few current methods for the solution of deterministic transport are compatible with voids. This paper develops a new heterogeneous DSA preconditioner based on only preconditioning the optically thick subdomains. The resulting method proves robust on a variety of heterogeneous transport problems, including a linearized hohlraum mesh related to inertial confinement fusion. Moreover, the action of the preconditioner is easily computed using O(1) AMG iterations, convergence of the transport iteration typically requires 2 to 5× fewer iterations than current state-of-the-art “full” DSA, and the proposed method is trivially compatible with voids. On the hohlraum problem, rapid convergence is obtained by preconditioning less than 3% of the mesh elements with five to ten AMG iterations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗