SEARCH · Search NASA

Results for “high-throughput calculations”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

1,272 records · Page 5

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Identifying Strain Stacking Boundaries between Multiphase Domains in Atomically Thin Two-Dimensional Magnets

Stacking engineering of van der Waals materials is an important strategy to control the materials’ properties, such as electronic correlations, ferroelectricity, and layer-dependent two-dimensional magnetism. A timely testbed for the study of the latter is atomically thin chromium trihalides (CrX 3 , X = Cl, Br, I). Notably, by understanding the sliding mechanism between different stacking sequences, control of the stacking arrangement, and thus magnetic properties in CrX 3 , can be achieved. Such insight, however, is currently lacking. Here, in this study, advanced electron microscopy methods are used to identify multiple stacking sequences corresponding to different bulk phases in atomically thin CrX 3 (X = Cl and Br) down to bilayer thickness and with lateral domain sizes as small as tens of nanometers. Indications of nanometer scale transitions and interactions at the stacking boundaries are found, including a universally preferred sliding direction that is consistent with density functional theory calculations and the strain fields at lateral heterostructure boundaries. This study demonstrates the necessity to consider local stacking structures when interpreting averaged magnetic properties measured with macroscale probes. Additionally, the preferred sliding direction insight from this study provides a strategy to control stacking sequence in atomically thin CrX 3 samples during the exfoliation and sample fabrication process.

DFT calculations↗

DOE OSTI2025

Quasicrystal stability and nucleation kinetics from density functional theory

The aperiodic order of quasicrystals bridges the amorphous and crystalline regime, so it has remained unclear whether quasicrystals are metastable or stable phases of matter. Density functional theory is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio methods. Here, in this work, we perform first-principles calculations on quasicrystal nanoparticles of increasing size, from which we can directly extrapolate their bulk and surface energies. Using this technique, we determine with high confidence that the icosahedral quasicrystals ScZn 7.33 and YbCd 5.7 are ground-state phases, thus revealing that translational symmetry is not a necessary condition for the zero-temperature stability of inorganic solids. Although we found the ScZn 7.33 quasicrystal to be thermodynamically stable, we show on a mixed thermodynamic and kinetic phase diagram that its solidification from the melt is limited by nucleation, which illustrates why even stable materials may be kinetically challenging to grow. Our techniques broadly open the door to first-principles investigations into the structure–bonding–stability relationships of aperiodic materials.

density functional theory↗

NASA NTRS2026

Beyond Melting: Amorphous Bonding for Joining and Consolidation

Crystallization may be the hidden constraint in thermoplastic composite manufacturing. It requires tightly controlled cooling, induces residual stresses through shrinkage, and introduces path-dependent behavior that complicates predictive modeling yet remains essential for structural performance. This work asks: can bonding be achieved without relying on melt-driven crystallization? To address this, thin (5–20 μm) polyetherimide (PEI) interlayers are pre-healed to slow-cooled polyaryletherketone (PAEK) in two contexts. The first, Thermabond®, is sub-melt joining of low melt-PAEK laminates. Results show that bond quality is governed primarily by processing (i.e., adequate healing and film handling) rather than modest changes in interlayer thickness. This concept is then extended to laminate-scale manufacturing through an architecture known as OATMEAL (Out-of-autoclave Amorphous/semicrystalline Thermoplastic Material for Energy-efficient Aerospace-grade Laminates). PEI is healed to carbon fiber reinforced polyetheretherketone (PEEK) at the prepreg and excess PEI is then ablated from the surface. Crystallinity is developed off-line during prepreg fabrication, while subsequent consolidation occurs below the melt temperature to preserve it. Cross-ply warpage experiments show that, contrary to intuition, repeated amorphous interfaces reduce global curvature by lowering the effective stress lock-in temperature and eliminating crystallization shrinkage from the lamina response. Correspondingly, laminate behavior is accurately predicted using classical laminate theory (CLT) with a single effective stress-free temperature, whereas conventional CF/PEEK requires accounting for crystallization-driven effects. By decoupling interfacial healing from crystallization, OATMEAL enables sub-melt consolidation, reduces energy consumption by up to 75%, and increases manufacturing throughput by fivefold. These results demonstrate that amorphous bonding is not only a joining strategy, but a pathway to more predictable and scalable thermoplastic composite manufacturing.

solidification↗

DOE OSTI2024

Three-dimensional dispersion in the type-II Dirac semimetals PtTe 2 and PdTe 2 revealed through circular dichroism in angle-resolved photoemission spectroscopy

PtTe 2 and PdTe 2 are among the first transition metal dichalcogenides that were predicted to host type-II Dirac fermions, exotic particles prohibited in free space. These materials are layered and air stable, which makes them top candidates for technological applications that take advantage of their anisotropic magnetotransport properties. Here, in this work, we provide a detailed characterization of the electronic structure of PtTe 2 and PdTe 2 using angle-resolved photoemission spectroscopy (ARPES) and density functional theory calculations, offering an alternative interpretation for one of the Dirac-like dispersions in these materials. Through the use of circularly polarized light, we report a different behavior of such dispersion in PdTe 2 compared to PtTe 2 , that we relate to a symmetry analysis of the dipole matrix element. Such analysis reveals a link between the observed circular dichroism and the different momentum-dependent terms in the dispersion of these two compounds, despite their close similarity in crystal structure. Additionally, our data show a clear difference in the circular dichroic signal for the type-II Dirac cones characteristic of these materials, compared to their topologically protected surface states. Our paper provides a useful reference for the ARPES characterization of other transition metal dichalcogenides with topological properties and illustrates the use of circular dichroism as a guide to identify the topological character and attributes of two otherwise equivalent band dispersions.

angle-resolved photoemission spectroscopy↗

DOE OSTI2024

Systematic determination of a material’s magnetic ground state from first principles

Abstract We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials, regardless of their dimensionality. Our methodology is founded on satisfying the stability conditions derived from the linear spin wave theory (LSWT) by optimizing the magnetic structure iteratively. We demonstrate the effectiveness of our method by successfully predicting the experimental magnetic structures of NiO, FePS 3 , FeP, MnF 2 , FeCl 2 , and CuO. In each case, we compared our results with available experimental data and existing theoretical calculations reported in the literature. Finally, we discuss the validity of the method and the possible extensions.

Chemistry↗

NASA NTRS1993

Thermally-Choked Combustor Technology

A program is underway to demonstrate the practical feasibility of thermally-choked combustor technology with particular emphasis on rocket propulsion applications. Rather than induce subsonic to supersonic flow transition in a geometric throat, the goal is to create a thermal throat by adding combustion heat in a diverging nozzle. Such a device would have certain advantages over conventional flow accelerators assuming that the pressure loss due to heat addition does not severely curtail propulsive efficiency. As an aid to evaluation, a generalized one-dimensional compressible flow analysis tool was constructed. Simplified calculations indicate that the process is fluid dynamically and thermodynamically feasible. Experimental work is also being carried out in an attempt to develop, assuming an array of practical issues are surmountable, a practical bench-scale demonstrator using high flame speed H2/O2 combustibles.

William H. Knuth↗

NASA NTRS1977

Lunar Electrical Conductivity, Permeability and Temperature From Apollo Magnetometer Experiments

Magnetometers have been deployed at four Apollo sites on the Moon to measure remanent and induced lunar magnetic fields. Measurements from this network of instruments have been used to calculate the electrical conductivity, temperature, magnetic permeability, and iron abundance of the lunar interior. The measured lunar remanent fields range from 3 gammas (γ) minimum at the Apollo 15 site to 327 γ maximum at the Apollo 16 site. Simultaneous magnetic field and solar plasma pressure measurements show that the remanent fields at the Apollo 12 and 16 sites interact with, and are compressed by, the solar wind. Remanent fields at Apollo 12 and Apollo 16 are increased 16 γ and 32 γ, respectively, by a solar plasma bulk pressure increase of 1.5 x 10 -7 dynes/cm 2 . Global lunar fields due to eddy currents, induced in the lunar interior by magnetic transients, have been analyzed to calculate an electrical conductivity profile for the Moon. From nightside magnetometer data in the solar wind it has been found that deeper than 170 km into the Moon the conductivity rises from 3 x 10 -4 mhos/m to 10 -2 mhos/m at 1000-km depth. Recent analysis of data obtained in the geomagnetic tail, in regions free of complicating plasma effects, yields results consistent with nightside values. Conductivity profiles have been used to calculate the lunar temperature for an assumed lunar material of olivine. In the outer layer (~ 170 km thick) the temperature rises to 110° C, after which it gradually increases with depth to 1500° C at a depth of ~ 1000 km. Simultaneous measurements by magnetometers on the lunar surface and in orbit around the moon are used to construct a whole-moon hysteresis curve, from which the global lunar magnetic permeability is determined to be μ = 1.012 ± 0.006. The corresponding global induced dipole moment is 2 x 10 18 gauss-cm 3 for typical inducing fields of 10 -4 gauss in the lunar environment. Lunar free iron abundance corresponding to the global permeability is determined to be 2.5 ± 2.0 wt. %. Total iron abundance (sum of iron in the ferromagnetic and paramagnetic states) is calculated for two assumed compositional models of the lunar interior. For a free iron/orthopyroxene lunar composition the total iron content is calculated to be 12.8 ± 1.0 wt. %; for a free iron/olivine composition, total iron content is 5.5 ± 1.2 wt. %. Other lunar models with an iron core and with a shallow iron-rich layer are also discussed in light of the measured global lunar permeability. Velocities and thicknesses of the Earth's magnetopause and bow shock have been estimated from simultaneous magnetometer measurements. Average speeds are determined to be about 50 km/s for the magnetopause and 70 km/s for the bow shock, although there are large variations in the measurement for any particular boundary crossing. Corresponding measured boundary thicknesses average about 2300 km for the magnetopause and 1400 km for the bow shock.

P Dyal↗

NASA NTRS2025

Mechanics of Preloaded Bolt Tensile Loading With Focus on Load Introduction Factor

The bolt tensile and joint separation loads are directly influenced by the locations at which the external loads enter the clamped members of a preloaded bolted joint (PBJ) and the associated load-paths through the joint. This physical load introduction mechanism affecting the bolt tensile loading is typically represented in the bolt tensile load equation, in part, by a load introduction factor (LIF), which was shown by H.M. Lee of Marshall Spaceflight Center to be a natural product of the bolt tensile load equation using a linear spring stiffness model. This LIF, being a function of load-path stiffness, has subsequently been denoted as the stiffness-based LIF (SBLIF), providing a framework to calculate the LIF using whatever load-path stiffness approximations are appropriate. Expanding upon the work of Lee, it is shown that the SBLIF and the joint stiffness factor are functions of the stiffnesses of the same load-paths and regions within a PBJ, and thus they should not be treated as independent variables. Mathematical expressions for the SBLIF are presented. Comparisons are shown between the analytically calculated SBLIF, the analytically calculated geometric LIF (GLIF), which is a simple clamped-member thickness ratio, the experimentally derived LIF, and the LIF determined by finite element analysis (FEA). Using experiment and FEA as a benchmark, the SBLIF, using traditional load-path stiffness approximations, enables a more accurate prediction of bolt tensile loading than the GLIF, although it can be unconservative near joint separation. The GLIF generally attributes more of the externally applied tensile load to the bolt than does the SBLIF, potentially resulting in heavier and/or more costly bolted joints. Mathematical relationships between the SBLIF and the GLIF are developed. Supplemental material is provided in the appendixes where the historical practice of using the joint compressive stiffness in place of the joint tensile stiffness is evaluated. The appendixes include step-by-step examples demonstrating the calculation of the SBLIF using traditional stiffness approximations and conclude with the development of the joint diagram in terms of the SBLIF, culminating into formulas for the key features of a joint diagram, which is useful for programming.

Load Path↗

DOE OSTI2023

Stabilization Of The CN 3 5− Anion In Recoverable High‐pressure Ln 3 O 2 (CN 3 ) (Ln=La, Eu, Gd, Tb, Ho, Yb) Oxoguanidinates

Abstract A series of isostructural Ln 3 O 2 (CN 3 ) (Ln=La, Eu, Gd, Tb, Ho, Yb) oxoguanidinates was synthesized under high‐pressure (25–54 GPa) high‐temperature (2000–3000 K) conditions in laser‐heated diamond anvil cells. The crystal structure of this novel class of compounds was determined via synchrotron single‐crystal X‐ray diffraction (SCXRD) as well as corroborated by X‐ray absorption near edge structure (XANES) measurements and density functional theory (DFT) calculations. The Ln 3 O 2 (CN 3 ) solids are composed of the hitherto unknown CN 3 5− guanidinate anion—deprotonated guanidine. Changes in unit cell volumes and compressibility of Ln 3 O 2 (CN 3 ) (Ln=La, Eu, Gd, Tb, Ho, Yb) compounds are found to be dictated by the lanthanide contraction phenomenon. Decompression experiments show that Ln 3 O 2 (CN 3 ) compounds are recoverable to ambient conditions. The stabilization of the CN 3 5− guanidinate anion at ambient conditions provides new opportunities in inorganic and organic synthetic chemistry.

Chemistry↗

DOE OSTI2026

Modeling a generic TRISO-fueled heat pipe microreactor using SCALE: Depletion, transportation criticality, and shielding

This paper demonstrates the applicability of the SCALE code system to tristructural-isotropic (TRISO)-fueled heat pipe microreactors through depletion, transportation criticality, and shielding analyses of a generic reference design. The study conducted supports US Nuclear Regulatory Commission code readiness efforts for advanced non–light-water reactor technologies and is intended as a code capability demonstration rather than as an optimization of a specific microreactor design. The modeled reactor employs high-assay low-enriched uranium (HALEU) uranium oxycarbide (UCO) TRISO fuel and beryllium oxide (BeO) reflectors and operates at 7.5 MWth with a nominal lifetime of about 3 effective full power years. Representative cases for fresh and irradiated cores were selected to exercise SCALE methods relevant to reactor operation and post-irradiation transport. The discharged-core decay heat is approximately 6% of operating power immediately after shutdown. Transportation criticality calculations show that internal water ingress is the dominant reactivity effect, with fully flooded fresh core and irradiated core configurations remain above the subcriticality criterion, even with the available control mechanisms. Shielding calculations for a simplified transportation package indicate that normal-condition dose rates are governed mainly by shielding thickness and cooling time, whereas the breached hypothetical accident case is governed primarily by cooling time. Overall, the study shows that SCALE supports depletion, transportation criticality, and shielding evaluations efficiently for TRISO-fueled heat pipe microreactors within a single code system.

Criticality↗

DOE OSTI2026

Uncovering the linear boron environment in Na 3 BP 2 through solid-state 11 B NMR spectroscopy

Boron-based compounds exhibit a wide range of structural diversity, with potential applications spanning organic and inorganic chemistry. Herein, we focus on the characterization of the linear boron-phosphorus unit P═B═P in Na 3 BP 2 using solid-state nuclear magnetic resonance (ssNMR) spectroscopy and density functional theory (DFT) calculations. High-resolution 11 B ssNMR spectra were recorded at two fields, and key parameters such as chemical shift anisotropy (CSA), quadrupolar coupling constants (C Q ), and electric field gradient (EFG) tensors were extracted. The 11 B NMR results revealed a distinct chemical environment for the two-coordinate boron atom, with a CSA span (Ω) of 280 ppm and a C Q of 3.0 MHz. These values were further validated through periodic plane-wave DFT calculations, which showed good agreement with experimental results. The obtained spectral parameters are compared to other linear boron units, such as the BO 2 motif, providing a broader context for understanding boron coordination in inorganic compounds. This work expands the body of NMR knowledge on boron-containing materials, particularly for linear boron motifs. The findings contribute to the growing field of boron chemistry and its potential applications in advanced materials.

Porter, Andrew P. [Ames Laboratory (AMES), Ames, I↗

NASA NTRS1995

Analysis of Developing Laminar Flows in Circular Pipes Using a Higher-Order Finite-Difference Technique

A higher-order finite-difference technique is developed to calculate the developing-flow field of steady incompressible laminar flows in the entrance regions of circular pipes. Navier-Stokes equations governing the motion of such a flow field are solved by using this new finite-difference scheme. This new technique can increase the accuracy of the finite-difference approximation, while also providing the option of using unevenly spaced clustered nodes for computation such that relatively fine grids can be adopted for regions with large velocity gradients. The velocity profile at the entrance of the pipe is assumed to be uniform for the computation. The velocity distribution and the surface pressure drop of the developing flow then are calculated and compared to existing experimental measurements reported in the literature. Computational results obtained are found to be in good agreement with existing experimental correlations and therefore, the reliability of the new technique has been successfully tested.

Herbert J Gladden↗

DOE OSTI2026

Multi-sensor Observations of a High-velocity Fireball over the South Atlantic on 2026 April 1

A high-velocity fireball was detected over the South Atlantic (41.9°S, 54.7°W) on 2026 April 1 at 02:13:14 UTC by U.S. Government (USG) sensors, with peak brightness at 90.5 km altitude. The event was well-observed from geostationary orbit by two civilian lightning imagers with near-orthogonal geometry, the Geostationary Operational Environmental Satellite-East Geostationary Lightning Mapper (GLM) and the Exploitation of Meteorological Satellites Meteosat Third Generation Imager 1 Lightning Imager, and it produced low-frequency acoustic signatures. The GLM measured a total radiated energy of 2.4 × 10 10 J, corresponding to a calculated impact energy of 0.086 kt TNT equivalent. Stereoscopic triangulation of the imager tracks yields an independent pre-atmospheric velocity of ~57 km s −1 , some 18% below the USG-reported value. Because orbital provenance is acutely sensitive to the entry velocity, whose reported uncertainty could be substantial, this discrepancy is notable. We document the multi-sensor record and identify the analysis required to assess provenance, which a subsequent study will present.

Silber, Elizabeth Allaryce [Sandia National Lab. (↗

NASA NTRS1995

RTE: A Computer Code for Rocket Thermal Evaluation

The numerical model for a rocket thermal analysis code (RTE) is discussed. RTE is a comprehensive thermal analysis code for thermal analysis of regeneratively cooled rocket engines. The input to the code consists of the composition of fuel/oxidant mixture and flow rates, chamber pressure, coolant temperature and pressure. dimensions of the engine, materials and the number of nodes in different parts of the engine. The code allows for temperature variation in axial, radial and circumferential directions. By implementing an iterative scheme, it provides nodal temperature distribution, rates of heat transfer, hot gas and coolant thermal and transport properties. The fuel/oxidant mixture ratio can be varied along the thrust chamber. This feature allows the user to incorporate a non-equilibrium model or an energy release model for the hot-gas-side. The user has the option of bypassing the hot-gas-side calculations and directly inputting the gas-side fluxes. This feature is used to link RTE to a boundary layer module for the hot-gas-side heat flux calculations.

Mohammad H N Naraghi↗

NASA NTRS1971

Battery simulation program

Computer program calculates spacecraft battery energy at specific times dictated by input sequence of recharge, discharge, and no activity phases. Recharge phases are assumed during times not specified, unless batteries are fully charged. Warnings are printed when energy falls below specified level. Program assumes two identical batteries.

Abreu, A.↗

DOE OSTI2026

Development of Ternary Transition Metal Oxide Catalysts for Oxygen Evolution Reaction

Electrochemical water splitting, a promising method for green hydrogen production, is currently hindered by the high cost of precious-group metal (PGM)-based catalysts for the oxygen evolution reaction (OER). This study addresses this challenge by advancing the development of catalysts for OER, focusing on the development of high-performance PGM-free catalysts using nickel-iron-cobalt (NiFeCo)-based aerogels. The catalysts were synthesized via a sol-gel method and critical point drying to achieve a highly porous structure with an exceptionally high surface area. The designed catalyst structure provides an ideal platform for maximizing catalytic active sites and enhancing mass transport kinetics. Co has been systematically incorporated into the current PGM-free state-of-the-art, NiFeOx catalyst, and the metal ratios have been optimized. In addition to the experimental studies, density functional theory calculations were performed to study the material’s properties of this ternary catalyst and the effect of Co addition on enhancing OER catalysis.

Mizrahi, Michal [Bar-Ilan University, Ramat Gan, I↗

DOE OSTI2024

Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics

Abstract In this work, we introduce a 2D materials family with chemical formula MX 2 (M={As, Sb, Bi} and X={S, Se, Te}) having a rectangular 2D lattice. This materials family has been predicted by systematic ab-initio structure search calculations in two dimensions. Using density-functional theory and many-body perturbation theory, we study the structural, vibrational, electronic, optical, and excitonic properties of the predicted MX 2 family. Our calculations reveal that the predicted SbX 2 and BiX 2 monolayers are stable while the AsX 2 layers exhibit an in-plane ferroelectric instability. All materials display strong excitonic effects and good optical absorption within the infrared-to-visible range. Hence, these monolayers can harvest solar energy and serve in optoelectronics applications. Furthermore, our results indicate that exfoliation of the predicted MX 2 monolayers from their bulk counterparts is experimentally viable.

Materials Science↗

NASA NTRS2006

Properties of a Ni19.5Pd30Ti50.5 High-Temperature Shape Memory Alloy in Tension and Compression

Potential applications involving high-temperature shape memory alloys have been growing in recent years. Even in those cases where promising new alloys have been identified, the knowledge base for such materials contains gaps crucial to their maturation and implementation in actuator and other applications. We begin to address this issue by characterizing the mechanical behavior of a Ni 19.5 Pd 30 Ti 50.5 high-temperature shape memory alloy in both uniaxial tension and compression at various temperatures. Differences in the isothermal uniaxial deformation behavior were most notable at test temperatures below the martensite finish temperature. The elastic modulus of the material was very dependent on strain level; therefore, dynamic Young’s Modulus was determined as a function of temperature by an impulse excitation technique. More importantly, the performance of a thermally activated actuator material is dependent on the work output of the alloy. Consequently, the strain-temperature response of the Ni 19.5 Pd 30 Ti 50.5 alloy under various loads was determined in both tension and compression and the specific work output calculated and compared in both loading conditions. It was found that the transformation strain and thus, the specific work output were similar regardless of the loading condition. Also, in both tension and compression, the strain-temperature loops determined under constant load conditions did not close due to the fact that the transformation strain during cooling was always larger than the transformation strain during heating. This was apparently the result of permanent plastic deformation of the martensite phase with each cycle. Consequently, before this alloy can be used under cyclic actuation conditions, modification of the microstructure or composition would be required to increase the resistance of the alloy to plastic deformation by slip.

High-Temperature Shape Memory Alloy↗