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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Order Parameter Engineering for Random Systems

The chemical short-range order (CSRO) in crystalline materials influences the properties, and its effect is significant in the context of multicomponent materials. Here, we propose a scheme for the CSRO parameter or Δ-parameter in terms of the number of like and unlike bonds in the multicomponent systems. The OPERA or Order Parameter Engineering for RAndom Systems scheme for semi-canonical and canonical ensembles is proposed. The proposed framework of Δ-parameter with OPERA framework can generate the single-phase supercell with desired CSRO without explicit energy calculations and provides a computationally efficient scheme for exploration of the CSRO. We demonstrate the applicability of the Δ-parameter as a scalar quantity for describing the CSRO in multicomponent alloys and oxides (FCC-CoCrNi, BCC-MoNbTaW, and (CoCuMgNiZn)O).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Travels, optimizations, and ordering

With all the necessary build pathing in place from the preceding steps, the final task is to organize the build pathing via directionality, ordering, and connectivity. Directionality controls closed-loop pathing by deciding whether construction occurs clockwise or counterclockwise. Ordering determines whether construction occurs outside-in or inside-out, by manipulating what path types will be printed first. Connectivity links all the pathing together, which is achieved through the insertion of travels. Connectivity has numerous approaches, but only the most common will be addressed in this chapter. In addition to these manipulations, other considerations, such as spiral pathing and unique cases for infill, will be discussed.

Borish, Michael↗
DOE OSTI2023

Structural complexity of γ-Al 2 O 3 : The nature of vacancy ordering and the structure of complex antiphase boundaries

The structure of γ-Al2O3 remains largely undetermined despite decades of research. This is due to the high degree of disorder, which poses significant challenges for structural analysis using conventional crystallographic approaches. Herein, we study the structure of γ-Al2O3 with Scanning Transmission Electron Microscopy (STEM) and ab-initio calculations to provide a complete structural description. We show that the microstructure can be understood in terms of two key structural features of nanoscale spinel domains and finite thickness segments termed as complex antiphase boundaries (cAPB) that provide the domain interconnectivity. The spinel domains have a distinctive preference for vacancy ordering, which can be rationalized in terms of a structure with a stacking disorder. Tetragonal P4 1 2 1 2 or monoclinic P2 1 models, all based on the identical motif, can be considered as representative ordered forms. Individual spinel domains are interconnected via cAPBs, which adopt a distinct non-spinel bonding environment of δ-Al 2 O 3 . The most common cAPB consists of a single delta motif with thickness of just 0.6 nm on (001), with the resulting displacement a/4 [101]. Remarkably, the cAPBs are shown to energetically stabilize the spinel domains of γ-Al 2 O 3 explaining their high abundance. We demonstrate how the tetragonal distortions naturally arise in this intricate microstructure and place the proposed model in the context of phase transformations to high temperature transition aluminas.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nematic order driven by superconducting correlations

The interplay of nematicity and superconductivity has been observed in a wide variety of quantum materials. To explore this interplay, we consider a two-dimensional (2D) array of nematogens, local droplets with Z 3 nematicity, coupled to a network of Josephson junction wires. Using finite temperature classical Monte Carlo simulations, we elucidate the phase diagram of this model and show that the development of superconducting correlations and the directional delocalization of Cooper pairs can promote nematogen ordering, resulting in long-range nematic order. We obtain the transport properties of our model within an effective resistor network picture. We discuss these ideas in the context of the 2D electron gas at the (111) KTaO 3 interface and the doped topological insulators Nb x Bi 2 Se 3 and Cu x Bi 2 Se 3 . Overall, our work makes contact with Phil Anderson’s numerous contributions to broken symmetries driven by the saving of kinetic energy, including double exchange ferromagnetism and the interlayer tunneling theory of high Tc csuperconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

A review of high order strong stability preserving two-derivative explicit, implicit, and IMEX methods

High order strong stability preserving time discretizations ensure the nonlinear non-inner-product strong stability properties of spatial discretizations suited for the stable simulation of hyperbolic PDEs in a wide variety of application areas including fluid dynamics, magnetohydrodynamics, semiconductor devices, electromagnetics, and astrophysics. Over the past decade multiderivative time-stepping have been increasingly used for the time-evolution hyperbolic PDEs, so that the strong stability properties of these methods have become important. In this work we review sufficient conditions for a two-derivative multistage method to preserve the strong stability properties of spatial discretizations in a forward Euler and different conditions on the second derivative. In particular we present the strong stability preserving theory for explicit and implicit two-derivative Runge–Kutta schemes, including a special condition on the second derivative under which these implicit methods may be unconditionally strong stability preserving. This special condition is natural for the stiff component of wide range of plasma physics problems, and can be useful in the context of strong stability preserving implicit-explicit multi-derivative Runge–Kutta schemes, where the time-step restriction is then independent of the stiff term. Lastly, we present the strong stability preserving theory for implicit-explicit multi-derivative general linear methods, and some novel second and third order methods where the time-step restriction is independent of the stiff term.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Neutron scattering maps the higher-order assembly of NADPH-dependent assimilatory sulfite reductase

Precursor molecules for biomass incorporation must be imported into cells and made available to the molecular machines that build the cell. Sulfur-containing macromolecules require that sulfur be in its S2- oxidation state before assimilation into amino acids, cofactors, and vitamins that are essential to organisms throughout the biosphere. In α-proteobacteria, NADPH-dependent assimilatory sulfite reductase (SiR) performs the final six-electron reduction of sulfur. SiR is a dodecameric oxidoreductase composed of an octameric flavoprotein reductase (SiRFP) and four hemoprotein metalloenzyme oxidases (SiRHPs). SiR performs the electron transfer reduction reaction to produce sulfide from sulfite through coordinated domain movements and subunit interactions without release of partially reduced intermediates. Efforts to understand the electron transfer mechanism responsible for SiR’s efficiency are confounded by structural heterogeneity arising from intrinsically disordered regions throughout its complex, including the flexible linker joining SiRFP’s flavin-binding domains. As a result, high-resolution structures of SiR dodecamer and its subcomplexes are unknown, leaving a gap in the fundamental understanding of how SiR performs this uniquely large-volume electron transfer reaction. In this work, we use deuterium labeling, in vitro reconstitution, analytical ultracentrifugation (AUC), small-angle neutron scattering (SANS), and neutron contrast variation (NCV) to observe the relative subunit positions within SiR’s higher-order assembly. AUC and SANS reveal SiR to be a flexible dodecamer and confirm the mismatched SiRFP and SiRHP subunit stoichiometry. NCV shows that the complex is asymmetric, with SiRHP on the periphery of the complex and the centers of mass between SiRFP and SiRHP components over 100 Å apart. SiRFP undergoes compaction upon assembly into SiR’s dodecamer and SiRHP adopts multiple positions in the complex. The resulting map of SiR’s higher-order structure supports a cis/trans mechanism for electron transfer between domains of reductase subunits as well as between tightly bound or transiently interacting reductase and oxidase subunits.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Flow-driven spectral chaos (FSC) method for long-time integration of second-order stochastic dynamical systems

For decades, uncertainty quantification techniques based on the spectral approach have been demonstrated to be computationally more efficient than the Monte Carlo method for a wide variety of problems, particularly when the dimensionality of the probability space is relatively low. The time-dependent generalized polynomial chaos (TD-gPC) is one such technique that uses an evolving orthogonal basis to better represent the stochastic part of the solution space in time. Here in this paper, we present a new numerical method that uses the concept of enriched stochastic flow maps to track the evolution of the stochastic part of the solution space in time. The computational cost of this proposed flow-driven stochastic chaos (FSC) method is an order of magnitude lower than TD-gPC for comparable solution accuracy. This gain in computational cost is realized because, unlike most existing methods, the number of basis vectors required to track the stochastic part of the solution space does not depend upon the dimensionality of the probability space. Four representative numerical examples are presented to demonstrate the performance of the FSC method for long-time integration of second-order stochastic dynamical systems in the context of stochastic dynamics of structures.

FSC↗
DOE OSTI2021

A priori error analysis of high-order LL* (FOSLL*) finite element methods

A number of non-standard finite element methods have been proposed in recent years, each of which derives from a specific class of PDE-constrained norm minimization problems. The most notable examples are LL* methods. In this work, we argue that all high-order methods in this class should be expected to deliver substandard uniform h-refinement convergence rates. In fact, one may not even see rates proportional to the polynomial order p > 1 when the exact solution is a constant function. Here, we show that the convergence rate is limited by the regularity of an extraneous Lagrange multiplier variable which naturally appears via a saddle-point analysis. In turn, limited convergence rates appear because the regularity of this Lagrange multiplier is determined, in part, by the geometry of the domain. Numerical experiments support our conclusions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Strain-controlled magnetic ordering in 2D carbon metamaterials

Here, we use ab initio spin-polarized density functional theory to study the magnetic order in a Kagomé-like 2D metamaterial consisting of pristine or substitutionally doped phenalenyl radicals polymerized into a nanoporous, graphene-like structure. In this and in a larger class of related structures, the constituent polyaromatic hydrocarbon molecules can be considered as quantum dots that may carry a net magnetic moment. The structure of this porous system and the coupling between the quantum dots may be changed significantly by applying moderate strain, thus allowing to control the magnetic order and the underlying electronic structure.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ordered CoPt oxygen reduction catalyst with high performance and durability

A high-performance and durable polymer electrolyte membrane fuel cell cathode catalyst composed of an ordered L10–CoPt core and a thin Pt shell was designed and prepared. Under practical fuel cell membrane electrode assembly testing conditions, the cathode catalyst showed an outstanding initial mass activity of 0.6 A/mgPt, which satisfies the U.S. Department of Energy performance target while also meeting the durability target of less than 40% loss in mass activity after 30,000 accelerated stress test voltage cycles. The high structural stability of the L10–CoPt@Pt-shell catalyst was confirmed by postmortem materials characterization, and the origin of this robustness was revealed by density functional theory calculations, where the barriers for diffusion of Co atoms were observed to be significantly increased in the ordered intermetallic core.

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

Online adaptive basis refinement and compression for reduced-order models via vector-space sieving

In many applications, projection-based reduced-order models (ROMs) have demonstrated the ability to provide rapid approximate solutions to high-fidelity full-order models (FOMs). However, there is no a priori assurance that these approximate solutions are accurate; their accuracy depends on the ability of the low-dimensional trial basis to represent the FOM solution. As a result, ROMs can generate inaccurate approximate solutions, e.g., when the FOM solution at the online prediction point is not well represented by training data used to construct the trial basis. To address this fundamental deficiency of standard model-reduction approaches, this work proposes a novel online-adaptive mechanism for efficiently enriching the trial basis in a manner that ensures convergence of the ROM to the FOM, yet does not incur any FOM solves. The mechanism is based on the previously proposed adaptive $h$-refinement method for ROMs, but improves upon this work in two crucial ways. First, the proposed method enables basis refinement with respect to any orthogonal basis (not just the Kronecker basis), thereby generalizing the refinement mechanism and enabling it to be tailored to the physics characterizing the problem at hand. Second, the proposed method provides a fast online algorithm for periodically compressing the enriched basis via an efficient proper orthogonal decomposition (POD) method, which does not incur any operations that scale with the FOM dimension. We report these two features allow the proposed method to serve as (1) a failsafe mechanism for ROMs, as the method enables the ROM to satisfy any prescribed error tolerance online (even in the case of inadequate training), and (2) an efficient online basis-adaptation mechanism, as the combination of basis enrichment and compression enables the basis to adapt online while controlling its dimension.

42 ENGINEERING↗
DOE OSTI2025

Nonintrusive projection-based reduced order modeling using stable learned differential operators

Nonintrusive projection-based reduced order models (ROMs) are essential for dynamics prediction in multi-query applications where underlying governing equations are known but the access to the source of the underlying full order model (FOM) is unavailable; that is, FOM is a glass-box. This article proposes a learn-then-project approach for nonintrusive model reduction. In the first step of this approach, high-dimensional stable sparse learned differential operators (S-LDOs) are determined using the generated data. In the second step, the ordinary differential equations, comprising these S-LDOs, are used with suitable dimensionality reduction and low-dimensional subspace projection methods to provide equations for the evolution of reduced states. This approach allows easy integration into the existing intrusive ROM framework to enable nonintrusive model reduction while allowing the use of Petrov–Galerkin projections. The applicability of the proposed approach is demonstrated for Galerkin and LSPG projection-based ROMs through four numerical experiments: 1-D scalar advection, 1-D Burgers, 2-D scalar advection and 1-D scalar advection–diffusion–reaction equations. In conclusion, the results indicate that the proposed nonintrusive ROM strategy provides accurate and stable dynamics prediction.

42 ENGINEERING↗
DOE OSTI2023

High-order finite element method for atomic structure calculations

We introduce featom, an open source code that implements a high-order finite element solver for the radial Schrödinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or exponential, and the convergence can be systematically controlled by increasing the number and/or polynomial order of the finite element basis functions. The Dirac equation is solved using a squared Hamiltonian approach to eliminate spurious states. Here, to address the slow convergence of the $κ=±1$ states due to divergent derivatives at the origin, we incorporate known asymptotic forms into the solutions. We achieve a high level of accuracy (10 -8 Hartree) for total energies and eigenvalues of heavy atoms such as uranium in both Schrödinger and Dirac Kohn-Sham solutions. We provide detailed convergence studies and computational parameters required to attain commonly required accuracies. Finally, we compare our results with known analytic results as well as the results of other methods. In particular, we calculate benchmark results for atomic numbers (Z) from 1 to 92, verifying current benchmarks. We demonstrate significant speedup compared to the state-of-the-art shooting solver dftatom. An efficient, modular Fortran 2008 implementation, is provided under an open source, permissive license, including examples and tests, wherein particular emphasis is placed on the independence (no global variables), reusability, and generality of the individual routines.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Unraveling Na and F coupling effects in stabilizing Li, Mn-rich layered oxide cathodes via local ordering modification

Regardless of the prevailing capacity and energy density of lithium, manganese-rich layered oxide (LMR-NMC) cathodes, continuous decay of voltage and overall energy density during cycling hinders this material from commercialization in Li-ion batteries. Although significant work focuses on single doping of Na and F, analysis in portraying the benefit of these ions in diminishing the structural distortion during activation cycle is in doubt. In this study, the effects of co-doping Na and F into the LMR-NMC structure in stabilizing the structure and mitigating oxygen loss during the first cycle are closely examined via in situ x-ray measurements. Na and F co-doping shows a 30% lower degree of Li + /Ni 2+ mixing in the Li layer (C2/m structure), 50% reduced Debye-Waller factor of Mn-O bonding, increase reversible TM migration, and faster Li diffusion relative to the pristine material. Due to the utilization of Ni redox chemistry below 4.4 V, less oxygen redox is required for charge compensation at high voltage. This study offers the first instance to quantitatively evaluate the effects of co-doping Na and F in LMR-NMC cathode in order to minimize voltage degradation by altering the local ordering of O3-type structure, which may rationalize strategies to overcome the issues of the material.

25 ENERGY STORAGE↗
DOE OSTI2026

Reduced-order CFD modeling of cryogenic hydrogen isotope extrusion for pellet fueling

This study presents a reduced-order model (ROM) for computational fluid dynamics (CFD) simulations of cryogenic hydrogen isotope extrusions, focusing on protium (H₂) and deuterium (D₂) piston extruders. Using a 2D axisymmetric ROM in ANSYS-Polyflow, significant computational savings were achieved (runtime reduced from 9∼24 h to 3∼5 min), with extrusion force discrepancies between the 2D ROM and 3D models being on the order of 1%. Parametric studies identified optimal cutoff shear rates in the viscosity model (0.01/s for H₂ and 0.001/s for D₂), providing recommendations for future simulations. Finally, a comprehensive comparison of ROM results with experimental data was performed across varying geometries, cryogenic materials, temperatures, extrusion lengths, and piston velocities. Predictions at low extrusion temperatures met the objective of providing quick and efficient solutions with an acceptable extrusion force error of approximately 10% or less, validating the effectiveness of the 2D ROM approach. However, at high temperatures closer to the triple point, extrusion force error grows, which necessitates developing an improved model that accounts for temperature effects, e.g. melting. Nevertheless, the findings still represent a significant improvement in efficiency of CFD modeling of cryogenic hydrogenic extrusion. The ROM framework can also be extended to tritium (T2) and screw extruders, which will ultimately provide a fast and effective tool for optimizing pellet injector design for ITER and future reactor systems.

Fan, Joy [ORNL] (ORCID:0000000229751735)↗
DOE OSTI2023

A reduced order sulfuric acid decomposition model for a nuclear-powered hybrid sulfur cycle

A reduced order model of sulfuric acid decomposition within a bayonet chemical reactor was developed to support the U. S. Department of Energy Integrated Energy System program, and address the lack of knowledge in scaling and integration for joint chemical and nuclear processes. Sulfuric acid decomposition within a bayonet reactor was modeled to provide chemical and thermodynamic data relevant to advanced nuclear reactor-driven integrated energy systems based on desired operational scale and operational conditions. The temperature range required for high-temperature advanced nuclear reactor integrated energy systems, 750-850 °C, was shown to produce reasonable agreement (within a few percent relative error) with past models and experimental data, and yielded good efficiency results for bayonet reactor operations. The results of the reduced order model agreed with previous work from Savannah River National Labs within a maximum of 3.4% error on the decomposition of sulfur trioxide, and on previous Hybrid Sulfur flowsheets from Gorensek and Summers that showed operational temperature, pressure, and composition ranges for efficiency which made the Hybrid Sulfur cycle competitive with water electrolysis. Here, the agreement with previous high-fidelity models provided a framework for future Integrated Energy System grid evaluations with an advanced nuclear reactor and large-scale hydrogen production using a mathematical model to represent chemical operations.

08 HYDROGEN↗
DOE OSTI2021

Borderline first-order magnetic phase transition in AlFe 2 B 2

The thermal evolution of lattice parameters coupled with heat capacity data provide insight into tailorable magnetism-structure attributes in the orthorhombic compound AlFe 2 B 2 that was synthesized with and without small additions of gallium. Temperature-dependent X-ray powder diffraction experiments conducted through the magnetic phase transition reveal that the a- and b-parameters of both samples increase with increasing temperature while the c-parameter decreases. While a weak volumetric thermal expansion is noted over a range of temperatures well below and above the magnetic phase transition, anomalous behavior was observed within the phase transition region itself to reveal a magnetostructural phase transition with borderline first-order character in the Ga-modified sample but of more second-order character in the Ga-free sample. It is established that the nearest-neighbor Fe-Fe interatomic distance within the (ab)-plane plays a dominant role in influencing the magneto-functional response of these compounds. The magnetocaloric properties are discussed in the context of temperature-induced changes of the interatomic bonding that are influenced by the hypothesized presence of iron antisite defects in the AlFe 2 B 2 lattice.

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

Hidden first-order phase transitions and large magnetocaloric effects in GdNi 1-x Co x

We report a large magnetocaloric effect tunable between 70 and 115 K in a series of rare earth intermetallic compounds GdNi 1-x Co x with x varying from 0 to 0.15 that manifest rather unconventional second-order phase transitions with concurrent changes in both magnetic and crystallographic sublattices. While the Curie temperature, TC, linearly increases with x(Co), the maximum isothermal entropy change induced by magnetic field varying between 0 and 50 kOe slightly decreases from 14 J/kg K at 71 K when x(Co) = 0 to10 J/kg K at 115 K when x(Co) = 0.15. Additionally, the temperature-averaged entropy change figures of merit calculated at temperature spans of 10 K for all examined compositions are comparable to those of the best known magnetocaloric materials that exhibit second-order phase transitions, including elemental Gd and La(Fe,Co,Si) 13 alloys. Through a detailed analysis of the magnetic field-induced entropy changes along with assessment of critical exponents we explore the role magneto-elastic coupling plays in controlling magnetocaloric properties of GdNi 1-x Co x compounds. We also formulate a model based on the mean field theory approximation to describe both magnetic and magnetocaloric properties of the title materials in qualitative agreement with experimental results.

36 MATERIALS SCIENCE↗