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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 OSTI2022

Vapor transport growth of MnBi 2 Te 4 and related compounds

Motivated by fine tuning of the magnetic and topological properties of MnBi 2 Te 4 via defect engineering, in this work, we report the crystal growth of MnBi 2 Te 4 and related compounds using vapor transport method and crystal characterization by measuring elemental ratio, magnetic and transport properties, and scanning tunneling microscopy. For the growth of MnBi 2 Te 4 single crystals, I 2 , MnI 2 , MnCl 2 , TeCl 4 , and MoCl 5 are all effective transport agents; chemical transportation occurs faster in the presence of iodides than chlorides. We further successfully grow MnSb 2 Te 4 , MnBi 2-x Sb x Te 4 , and Sb-doped MnBi 4 Te 7 crystals. A small temperature gradient< 20°C between the hot and cold ends of the growth ampoule is critical for the successful crystal growth of MnBi 2 Te 4 and related compounds. Compared to flux grown crystals, vapor transported crystals tend to be Mn stoichiometric, and Sb-bearing compositions have more Mn/Sb site mixing. The vapor transport growth provides a new materials synthesis approach to fine tune the magnetic and topological properties of these intrinsic magnetic topological insulators where controlling defects is vital.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Phonon transport governed by intrinsic scattering in short-period AlN/GaN superlattices

Here we employ density functional theory based phonon transport methods to provide a rigorous understanding of the nature of thermal transport in coherent short-period AlN/GaN superlattices (SLs), with period lengths up to three unit cells of each, and compare these with properties of their bulk constituents. Increasing the period length leads to phonon band folding with frequency gaps and thus smaller phonon velocities and more phonon scattering than in bulk, both of which reduce lattice thermal conductivity (κ). Contrary to expectations, we find that velocity variations among larger-period AlN/GaN SLs play only a minor role in cross-plane κ reductions, while variations in intrinsic phonon scattering are strongly correlated with their transport behaviors. This work provides insights into the microscopic behaviors of technologically relevant nanostructured materials, which are likely applicable to a wider range of SL systems and other nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Constructing angular distributions of neutrinos in core-collapse supernovae from zeroth and first moments calibrated by full Boltzmann neutrino transport

Two-moment neutrino transport methods have been widely used for developing theoretical models of core-collapse supernovae (CCSN), since they substantially reduce the computational burden inherent in the multidimensional neutrino-radiation hydrodynamical simulations. The approximation, however, comes at a price; the detailed structure of angular distribution of neutrinos is sacrificed, that is the main drawback of this approach. In this paper, we develop a novel method by which to construct angular distributions of neutrinos from the zeroth and first angular moments. In our method, the angular distribution is expressed with two quadratic functions of the neutrino angle in a piecewise fashion. We determine the best parameters in the fitting function by comparing to the neutrino data in a spherically symmetric CCSN model with full Boltzmann neutrino transport. We demonstrate the capability of our method by using our recent 2D CCSN model. In this work, we find that the essential features of the angular distributions can be well reconstructed, whereas the angular distributions of incoming neutrinos tend to have large errors that increase with flux factor ($\textit{κ}$). This issue originates from the insensitiveness of incoming neutrinos to $\textit{κ}$, that is an intrinsic limitation in moment methods. Based on the results of the demonstration, we assess the reliability of electron- neutrinos lepton number (ELN)-crossing searches with the two-moment neutrino transport. This analysis is complementary to our [L. Johns and H. Nagakura arXiv:2104.04106] that scrutinizes the limitation of crossing searches with a few moments. We find that the systematic errors of angular distributions for incoming neutrinos lead to misjudgements of the crossing at $\textit{κ}$ ≳ 0.5. This casts doubt on the results of ELN-crossing searches based on two-moment methods in some previous studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Molten flux growth of single crystals of quasi-1D hexagonal chalcogenide BaTiS3

Abstract BaTiS 3 , a quasi-1D complex chalcogenide, has gathered considerable scientific and technological interest due to its giant optical anisotropy and electronic phase transitions. However, the synthesis of high-quality BaTiS 3 crystals, particularly those featuring crystal sizes of millimeters or larger, remains a challenge. Here, we investigate the growth of BaTiS 3 crystals utilizing a molten salt flux of either potassium iodide, or a mixture of barium chloride and barium iodide. The crystals obtained through this method exhibit a substantial increase in volume compared to those synthesized via the chemical vapor transport method, while preserving their intrinsic optical and electronic properties. Our flux growth method provides a promising route toward the production of high-quality, large-scale single crystals of BaTiS 3 , which will greatly facilitate advanced characterizations of BaTiS 3 and its practical applications that require large crystal dimensions. Additionally, our approach offers an alternative synthetic route for other emerging complex chalcogenides. Graphical Abstract

Materials Science↗
DOE OSTI2020

Plants with enhanced photosynthesis and methods of manufacture thereof

A transgenic plant having enhanced photosynthesis is disclosed. The transgenic plant is transformed with a transgenic polynucleotide encoding a heterologous bicarbonate transporter. The bicarbonate transporter can be from an algae or a cyanobacterial species. The transgenic polynucleotide comprises a nucleic acid sequence encoding the bicarbonate transporter under the control of a functional plant promoter and optionally includes a chloroplast envelope targeting peptide heterologous to the bicarbonate transporter. Methods of making the transgenic plant and transgenic polynucleotide are disclosed.

Schnell, Danny J.↗
DOE OSTI2022

Fast optical transport of ultracold molecules over long distances

Abstract Optically trapped laser-cooled polar molecules hold promise for new science and technology in quantum information and quantum simulation. Large numerical aperture optical access and long trap lifetimes are needed for many studies, but these requirements are challenging to achieve in a magneto-optical trap (MOT) vacuum chamber that is connected to a cryogenic buffer gas beam source, as is the case for all molecule laser cooling experiments so far. Long distance transport of molecules greatly eases fulfilling these requirements as molecules are placed into a region separate from the MOT chamber. We realize a fast transport method for ultracold molecules based on an electronically focus-tunable lens combined with an optical lattice. The high transport speed is achieved by the 1D red-detuned optical lattice, which is generated by interference of a focus-tunable laser beam and a focus-fixed laser beam. Efficiency of 48(8)% is realized in the transport of ultracold calcium monofluoride (CaF) molecules over 46 cm distance in 50 ms, with a moderate heating from 32(2) μ K to 53(4) μ K. Positional stability of the molecular cloud allows for stable loading of an optical tweezer array with single molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Proximity Portability and in Transit , M-to-N Data Partitioning and Movement in SENSEI [Book Chapter]

In high-performance parallel in situ processing, the term in transit processing refers to those configurations where data must move from a producer to a consumer that runs on separate resources. In the context of parallel and distributed computing on an HPC platform one of the central challenges is to determine a mapping of data from producer ranks to consumer ranks. This problem is complicated by the heterogeneity that arises in producer-consumer pairs, such as when producer and consumer codes have different levels of concurrency, different scaling characteristics, or different data models. The resulting mapping and movement of data from M producer to N consumer ranks can have a significant impact on aggregate application performance, particularly when the data consumer requires only a subset of the overall data for its task. This chapter focuses on the design considerations that underlie SENSEI’s implementation to this challenging problem. These design considerations extend the core SENSEI architecture and include ideas like the need to accommodate flexibility in the choice of different partitioning methods, the ability for a data consumer to request and receive only the subset of data needed for its particular operation, and the ability to leverage any of several different data transport tools. The idea of proximity portability, being able to use different data transport methods as part of an in transit workflow, is illustrated through the use of three different transport layers where switching from one transport tool to another is accomplished with only a configuration file change. Here, the chapter also includes a performance analysis summary showing the performance gains that are possible in terms of multiple metrics, such as memory footprint, time to solution, and amount of data moved, when using optimized partitioners in an in transit setting, gains that are made possible by the implementation shaped by specific design considerations.

Bethel, E. Wes↗
DOE OSTI2024

Resolving electron and hole transport properties in semiconductor materials by constant light-induced magneto transport

The knowledge of minority and majority charge carrier properties enables controlling the performance of solar cells, transistors, detectors, sensors, and LEDs. Here, we developed the constant light induced magneto transport method which resolves electron and hole mobility, lifetime, diffusion coefficient and length, and quasi-Fermi level splitting. We demonstrate the implication of the constant light induced magneto transport for silicon and metal halide perovskite films. We resolve the transport properties of electrons and holes predicting the material’s effectiveness for solar cell application without making the full device. The accessibility of fourteen material parameters paves the way for in-depth exploration of causal mechanisms limiting the efficiency and functionality of material structures. To demonstrate broad applicability, we further characterized twelve materials with drift mobilities spanning from 10 –3 to 10 3 cm 2 V –1 s –1 and lifetimes varying between 10 –9 and 10 –3 seconds. The universality of our method its potential to advance optoelectronic devices in various technological fields.

14 SOLAR ENERGY↗
DOE OSTI2023

A family of independent Variable Eddington Factor methods with efficient preconditioned iterative solvers

We present a family of discretizations for the Variable Eddington Factor (VEF) equations that have high-order accuracy on curved meshes and efficient preconditioned iterative solvers. The VEF discretizations are combined with the Discontinuous Galerkin transport discretization from to form effective high-order, linear transport methods. The VEF discretizations are derived by extending the unified analysis of Discontinuous Galerkin methods for elliptic problems presented by Arnold et al. to the VEF equations. This framework is used to define analogs of the interior penalty, second method of Bassi and Rebay, minimal dissipation local Discontinuous Galerkin, and continuous finite element methods. The analysis of subspace correction preconditioners, which use a continuous operator to iteratively precondition the discontinuous discretization, is extended to the case of the non-symmetric VEF system. Numerical results demonstrate that the VEF discretizations have arbitrary-order accuracy on curved meshes, preserve the thick diffusion limit, and are effective on a proxy problem from thermal radiative transfer in both outer transport iterations and inner preconditioned linear solver iterations. We demonstrate that the VEF solution converges to the S N transport solution as the mesh is refined on both problems with smooth and non-smooth behavior in angle. Parallel performance studies show that the interior penalty VEF discretization's linear solve weak scales out to 1024 processors and strong scales well on a single node. Particular attention is paid to the parallel performance of the VEF algorithm when used in combination with a parallel block Jacobi transport sweep.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

A finite-volume scheme for modeling compressible magnetohydrodynamic flows at low Mach numbers in stellar interiors

Fully compressible magnetohydrodynamic (MHD) simulations are a fundamental tool for investigating the role of dynamo amplification in the generation of magnetic fields in deep convective layers of stars. The flows that arise in such environments are characterized by low (sonic) Mach numbers ($\mathscr{M}$ son ≲ 10 –2 ). In these regimes, conventional MHD codes typically show excessive dissipation and tend to be inefficient as the Courant–Friedrichs–Lewy (CFL) constraint on the time step becomes too strict. In this work we present a new method for efficiently simulating MHD flows at low Mach numbers in a space-dependent gravitational potential while still retaining all effects of compressibility. The proposed scheme is implemented in the finite-volume SEVEN-LEAGUE HYDRO (SLH) code, and it makes use of a low-Mach version of the five-wave Harten–Lax–van Leer discontinuities (HLLD) solver to reduce numerical dissipation, an implicit–explicit time discretization technique based on Strang splitting to overcome the overly strict CFL constraint, and a well-balancing method that dramatically reduces the magnitude of spatial discretization errors in strongly stratified setups. The solenoidal constraint on the magnetic field is enforced by using a constrained transport method on a staggered grid. We carry out five verification tests, including the simulation of a small-scale dynamo in a star-like environment at $\mathscr{M}$ son ~ 10 –3 . We demonstrate that the proposed scheme can be used to accurately simulate compressible MHD flows in regimes of low Mach numbers and strongly stratified setups even with moderately coarse grids.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

MPACT Theory Manual (V.4.3)

This manual presents the theory underlying the three-dimensional (3D) whole-core, pin-resolved neutron transport calculation methodologies employed in the MPACT code. MPACT’s primary goal is to provide accurate sub-pin power distributions in a computationally efficient manner. To accomplish this, MPACT offers several different transport method options. The 2D/1D method, in which 3D problems are decomposed into an axial stack of radial “slices,” is currently the most commonly used. In this option, two-dimensional (2D) planar solutions are provided by the method of characteristics (MOC), and axial solutions are provided via one-dimensional (1D) approximate diffusion, or P3 solutions. The radial and axial solutions are coupled by (i) axial and radial transverse leakages, and (ii) a global 3D coarse mesh finite difference (CMFD) solve, which provides both acceleration and stability to the solution iteration scheme. The subsequent chapters of this manual present a range of topics, including MOC, CMFD, axial nodal transport solvers, 2D/1D, self-shielding, depletion, thermal-hydraulics, and transient methods. Development of the underlying theory of the 2D/1D method is presented, diagrams are included to highlight important algorithmic flow, and important concepts are discussed as appropriate. This manual is intended to be self-sufficient, but references to published articles and other materials are included for further reading. MPACT is a relatively new code, with new capabilities and many computational methods that did not exist until recently. This manual is an even newer document, with chapters written by several different code contributors working under time constraints. For these reasons, the manual is not yet complete and finalized. Future versions of this manual will address current deficiencies.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Fully consistent Eulerian Monte Carlo fields method for solving probability density function transport equations in turbulence modeling

The probability density function (PDF) transport equation method is a sophisticated model for the closure of turbulent mixing and turbulent reactive flows. An efficient solution approach for solving the PDF transport equation has been vital for the method to be widely used in applications. The Eulerian Monte Carlo fields (EMCF) method has been developed to solve the PDF transport equation efficiently for decades. A recent work by Wang et al. revealed a serious issue of the EMCF method for not being fully consistent with the PDF transport equation for which the method is designed to solve. This work advances the state of the art by introducing fully consistent EMCF methods for solving the PDF transport equation. The fully consistent EMCF formulations are derived for two different PDF equation forms. The consistency of the EMCF formulations is mathematically confirmed by examining the derived moment transport equations from the EMCF formulations and from the PDF transport equation. The method of manufactured solutions is employed to further verify the consistency and convergence of the different EMCF formulations numerically. The newly introduced EMCF formulations bring the EMCF method to full consistency with the PDF transport equations for the first time.

42 ENGINEERING↗
DOE OSTI2024

Crystal-chemical origins of the ultrahigh conductivity of metallic delafossites

Abstract Despite their highly anisotropic complex-oxidic nature, certain delafossite compounds ( e.g ., PdCoO 2 , PtCoO 2 ) are the most conductive oxides known, for reasons that remain poorly understood. Their room-temperature conductivity can exceed that of Au, while their low-temperature electronic mean-free-paths reach an astonishing 20 μm. It is widely accepted that these materials must be ultrapure to achieve this, although the methods for their growth (which produce only small crystals) are not typically capable of such. Here, we report a different approach to PdCoO 2 crystal growth, using chemical vapor transport methods to achieve order-of-magnitude gains in size, the highest structural qualities yet reported, and record residual resistivity ratios ( > 440). Nevertheless, detailed mass spectrometry measurements on these materials reveal that they are not ultrapure in a general sense, typically harboring 100s-of-parts-per-million impurity levels. Through quantitative crystal-chemical analyses, we resolve this apparent dichotomy, showing that the vast majority of impurities are forced to reside in the Co-O octahedral layers, leaving the conductive Pd sheets highly pure (∼1 ppm impurity concentrations). These purities are shown to be in quantitative agreement with measured residual resistivities. We thus conclude that a sublattice purification mechanism is essential to the ultrahigh low-temperature conductivity and mean-free-path of metallic delafossites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Validation of electron backscattering in the MCNP6.3 code

A new electron backscattering validation suite has been developed for the MCNP® code. The calculations in this suite cover both condensed history and single-event transport methods, seven different elemental materials ranging from beryllium to uranium, and incident electron energies from 200 eV to 14.1 MeV. In general, the accuracy of the MCNP code for electron backscattering calculations is energy-dependent. For incident electron energies below 2 keV, the condensed history method is not applied while the single-event method shows poor agreement with experimental measurements due to poor accuracy of the underlying atomic data. For incident energies between 2 keV and 256 keV, the single-event method typically shows better agreement with experiments, while for incident energies above 256 keV the condensed history method gives better accuracy. Additionally, agreement with experimental data is generally worse for low- Z materials such as beryllium and carbon, which may reflect deficiencies in the data or physics underlying electron transport through light elements in the MCNP code. The new electron backscattering validation suite, along with the previously introduced electron stopping power and Lockwood energy deposition validation suites, provide MCNP users with a quantified understanding of the uncertainties in electron transport calculations. Future improvements to electron transport in the MCNP code are necessary for low energies (≤ 2 keV) and for low- Z materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

New charged-particle transport computational capability: the SIT code An L-4 milestone

We have developed a new high-fidelity code for direct transport of charged particles using the simple integral transport method. The code can be coupled to the outputs of any hydrodynamical simulation code in 1-D, 2-D or 3-D. In this report we summarize the formalism involved in treating complex transport problems. We present physical examples wherein we have used the code to calculate the transport of alpha particles. Future work is planned to study the sensitivity of hydrodynamical mix to charged-particle radiochemistry and reaction-in-flight neutrons for the complex inertial confinement fusion problems encountered at NIF and at the Z-machine.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Low-Memory, Discrete Ordinates, Discontinuous Galerkin Methods for Radiative Transport

The discrete ordinates discontinuous Galerkin (SN-DG) method is a well-established and practical approach for solving the radiative transport equation. In this paper, we study a low-memory variation of the upwind SN-DG method. The proposed method uses a smaller finite element space that is constructed by coupling spatial unknowns across collocation angles, thereby yielding an approximation with fewer degrees of freedom than the standard method. Like the original SN-DG method, the low-memory variation still preserves the asymptotic diffusion limit and maintains the characteristic structure needed for mesh sweeping algorithms. While we observe second-order convergence in the scattering dominated, diffusive regime, the low-memory method is in general only first-order accurate. To address this issue, we use upwind reconstruction to recover second-order accuracy. Finally, for both methods, numerical procedures based on upwind sweeps are proposed to reduce the system dimension in the underlying Krylov solver strategy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Density estimation via measure transport: Outlook for applications in the biological sciences

Abstract One among several advantages of measure transport methods is that they allow or a unified framework for processing and analysis of data distributed according to a wide class of probability measures. Within this context, we present results from computational studies aimed at assessing the potential of measure transport techniques, specifically, the use of triangular transport maps, as part of a workflow intended to support research in the biological sciences. Scenarios characterized by the availability of limited amount of sample data, which are common in domains such as radiation biology, are of particular interest. We find that when estimating a distribution density function given limited amount of sample data, adaptive transport maps are advantageous. In particular, statistics gathered from computing series of adaptive transport maps, trained on a series of randomly chosen subsets of the set of available data samples, leads to uncovering information hidden in the data. As a result, in the radiation biology application considered here, this approach provides a tool for generating hypotheses about gene relationships and their dynamics under radiation exposure.

gene expression data↗
DOE OSTI2022

VERA neutronics high-fidelity benchmark for a modern PWR core design

Nearly 20 years since the origin of the infamous 'Kord Smith Challenge', and after 10 years and hundreds of millions of dollars invested by the US Department of Energy into the development of the Virtual Environment for Reactor Applications (VERA), the capability to accurately simulate a modern pressurized water reactor (PWR) fuel cycle at the fuel rod level with high-fidelity Monte Carlo (MC) stochastic transport methods still evades us. The deterministic methods in VERA make approximations that allow it to be successfully benchmarked against measured data from hundreds of PWR fuel cycles, but none of these benchmarks provided information at the local fuel rod level or allowed quantification of these approximations' impact for modern PWR reload designs. Using MPACT to establish the estimated isotopic distributions and thermal hydraulic conditions in a recent and challenging reactor design, a 2D quarter-core benchmark problem was established and solved consistently with both MPACT, the 51-energy group deterministic transport solver in VERA, and Shift, the continuous-energy MC transport solver in VERA. Impacts of energy groups, ray spacing, and scattering treatment were evaluated. Though MPACT has been previously shown to perform well compared to MC methods for initial Cycle 1 cores with only fresh fuel, this is the first benchmark of MPACT for a challenging modern reload core with depleted fuel and burnable absorbers. This work establishes additional credibility for the methods in MPACT and highlights the efficiency of these methods relative to those in use by MC-based tools. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗