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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Additive‐Free, Low‐Temperature Crystallization of Stable α‐FAPbI 3 Perovskite

Abstract Formamidinium lead triiodide (FAPbI 3 ) is attractive for photovoltaic devices due to its optimal bandgap at around 1.45 eV and improved thermal stability compared with methylammonium‐based perovskites. Crystallization of phase‐pure α‐FAPbI 3 conventionally requires high‐temperature thermal annealing at 150 °C whilst the obtained α‐FAPbI 3 is metastable at room temperature. Here, aerosol‐assisted crystallization (AAC) is reported, which converts yellow δ‐FAPbI 3 into black α‐FAPbI 3 at only 100 °C using precursor solutions containing only lead iodide and formamidinium iodide with no chemical additives. The obtained α‐FAPbI 3 exhibits remarkably enhanced stability compared to the 150 °C annealed counterparts, in combination with improvements in film crystallinity and photoluminescence yield. Using X‐ray diffraction, X‐ray scattering, and density functional theory simulation, it is identified that relaxation of residual tensile strains, achieved through the lower annealing temperature and post‐crystallization crystal growth during AAC, is the key factor that facilitates the formation of phase‐stable α‐FAPbI 3 . This overcomes the strain‐induced lattice expansion that is known to cause the metastability of α‐FAPbI 3 . Accordingly, pure FAPbI 3 p–i–n solar cells are reported, facilitated by the low‐temperature (≤100 °C) AAC processing, which demonstrates increases of both power conversion efficiency and operational stability compared to devices fabricated using 150 °C annealed films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Material flow behavior and microstructural refinement of AA6061 alloy during friction extrusion

In this work we used friction extrusion (FE), a solid phase processing technique, to produce dense, fully consolidated 5?mm rods of aluminum alloy 6061 (AA6061). The combination of large shear stresses and high temperatures at the tool-billet interface during extrusion produced equiaxed, dynamically recrystallized grains and finely distributed precipitates. Texture and microstructure evolution during extrusion was investigated in detail using scanning electron microscopy, electron backscatter diffraction, and transmission electron microscopy. Smoothed particle hydrodynamics simulation was performed to study complex material flow during extrusion. Simulation results suggest spiral material flow during extrusion which corroborated experimental results. Advantages of friction extruded microstructure over conventionally extruded counterparts are also explored using flash annealing for solution treatment followed by artificial aging. Mechanical properties of the as-friction extruded, and the artificially aged specimens were evaluated using tensile testing and compared with conventional extruded material properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Microstructural evolution and phase stability in Nb-containing interstitial Fe-Mn-Co-Cr-C high-entropy alloys: An in-situ synchrotron X-ray diffraction study during laser melting

The influence of Nb on phase stability and microstructural evolution in an interstitial Fe-Mn-Co-Cr-C high-entropy alloy was investigated using in-situ synchrotron X-ray diffraction (SXRD) during laser melting. Scheil-Gulliver simulations predict the formation of σ and γ-f.c.c. phases in all three alloys, along with NbC in Nb-containing compositions. SXRD confirmed the presence of most predicted phases, but the σ phase was absent. Nb promotes crystallite refinement and increases dislocation density, though excessive additions reduce refinement efficiency due to solubility limits and secondary phase formation. Furthermore, Nb addition also enhances ε-h.c.p. phase formation by reducing stacking fault energy through NbC-induced carbon depletion. Analysis of intensity peak evolution reveals that Nb alters preferred grain orientations, reducing {111} γ intensity while enhancing {220} γ , leading to a more isotropic grain distribution. Overall, Nb plays a key role in phase selection, microstructure refinement, and preferred orientation evolution, allowing the tailored microstructure of high-entropy alloys via rapid solidification.

Interstitial high entropy alloys↗
DOE OSTI2023

Insights on the dissolution of water in an albite melt at high pressures and temperatures from a direct structural analysis

The water dissolution mechanism in silicate melts under high pressures is not well understood. Here we present the first direct structure investigation of a water-saturated albite melt to monitor the interactions between water and the network structure of silicate melt at the molecular level. In situ high-energy X-ray diffraction was carried out on the NaAlSi 3 O 8 -H 2 O system at 800 °C and 300 MPa, at the Advanced Photon Source synchrotron facility. The analysis of the X-ray diffraction data was augmented with classical Molecular Dynamics simulations of a hydrous albite melt, incorporating accurate water-based interactions. The results show that metal–oxygen bond breaking at the bridging sites occurs overwhelmingly at the Si site upon reaction with H 2 O, with subsequent Si–OH bond formation and negligible Al–OH formation. Furthermore, we see no evidence for the dissociation of the Al 3+ ion from the network structure upon breaking of the Si–O bond in the hydrous albite melt. The results also indicate that the Na + ion is an active participant in the modifications of the silicate network structure of the albite melt upon water dissolution at high P–T conditions. We do not find evidence for the Na + ion dissociating from the network structure upon depolymerization and subsequent formation of NaOH complexes. Instead, our results show that the Na + ion persists as a structure modifier with a shift away from Na–BO bonding to an increase in the extent of Na-NBO bonding, in parallel with pronounced depolymerization of the network. Our MD simulations show that the Si–O and Al–O bond lengths are expanded by about 6% in the hydrous albite melt compared to those of the dry melt at high P–T conditions. The changes in the network silicate structure of a hydrous albite melt at high pressure and temperature, as revealed in this study, must be considered in the advancement of water dissolution models of hydrous granitic (or alkali aluminosilicate) melts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Surface softening in palladium nanoparticles: effects of a capping agent on vibrational properties

The presence of a capping agent (CTAB) on Pd nanoparticles produces a strong static disorder in the surface region. This results in a surface softening, which contributes to an overall increase in the Debye–Waller coefficient measured by X-ray powder diffraction. Here, molecular dynamics and density functional theory simulations show that the adsorption-induced surface disorder is strong enough to overcome the effects of nanoparticle size and shape.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Detecting underscreening and generalized Kirkwood transitions in aqueous electrolytes

We establish the connection between the measured small angle x-ray scattering signal and the charge–charge correlations underlying Kirkwood transitions (KTs) in 1:1, 2:1, and 3:1 aqueous electrolytes. These measurements allow us to obtain underscreening lengths for bulk electrolytes independently verified by theory and simulations. Furthermore, we generalize the concept of KTs beyond those theoretically predicted for 1:1 electrolytes, which involves the inverse screening length, a 0 , and the inverse periodicity length, Q 0 . Above the KTs, we find a universal scaling of a 0 ∝ c – $\sqrt{ζ/3}$ and Q 0 ∝ c 1/3 for the studied electrolyte solutions, where ζ is the ionic strength factor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Space Shuttle UHF Communications Performance Evaluation

An extension boom is to be installed on the starboard side of the Space Shuttle Orbiter (SSO) payload bay for thermal tile inspection and repairing. As a result, the Space Shuttle payload bay Ultra High Frequency (UHF) antenna will be under the boom. This study is to evaluate the Space Shuttle UHF communication performance for antenna at a suitable new location. To insure the RF coverage performance at proposed new locations, the link margin between the UHF payload bay antenna and Extravehicular Activity (EVA) Astronauts at a range distance of 160 meters from the payload bay antenna was analyzed. The communication performance between Space Shuttle Orbiter and International Space Station (SSO-ISS) during rendezvous was also investigated. The multipath effects from payload bay structures surrounding the payload bay antenna were analyzed. The computer simulation tool based on the Geometrical Theory of Diffraction method (GTD) was used to compute the signal strengths. The total field strength was obtained by summing the direct fields from the antennas and the reflected and diffracted fields from the surrounding structures. The computed signal strengths were compared to the signal strength corresponding to the 0 dB link margin. Based on the results obtained in this study, RF coverage for SSO-EVA and SSO- ISS communication links was determined for the proposed payload bay antenna UHF locations. The RF radiation to the Orbiter Docking System (ODS) pyros, the payload bay avionics, and the Shuttle Remote Manipulator System (SRMS) from the new proposed UHF antenna location was also investigated to ensure the EMC/EMI compliances.

Hwu, Shian U.↗
NASA NTRS2001

Covering a sphere with retroreflectors

This paper discusses how retroreflectors can be placed on the orbiting sample canister with the objective of maximizing returned light from a scanning laser system. The retroreflectors are vital for acquisition of the sample canister during the terminal rendezvous phase of the capture.

retroreflectors simulation Rayleigh-Sommerfield di↗
NASA NTRS2005

Space Shuttle Underside Astronaut Communications Performance Evaluation

The Space Shuttle Ultra High Frequency (UHF) communications system is planned to provide Radio Frequency (RF) coverage for astronauts working underside of the Space Shuttle Orbiter (SSO) for thermal tile inspection and repairing. This study is to assess the Space Shuttle UHF communication performance for astronauts in the shadow region without line-of-sight (LOS) to the Space Shuttle and Space Station UHF antennas. To insure the RF coverage performance at anticipated astronaut worksites, the link margin between the UHF antennas and Extravehicular Activity (EVA) Astronauts with significant vehicle structure blockage was analyzed. A series of near-field measurements were performed using the NASA/JSC Anechoic Chamber Antenna test facilities. Computational investigations were also performed using the electromagnetic modeling techniques. The computer simulation tool based on the Geometrical Theory of Diffraction (GTD) was used to compute the signal strengths. The signal strength was obtained by computing the reflected and diffracted fields along the propagation paths between the transmitting and receiving antennas. Based on the results obtained in this study, RF coverage for UHF communication links was determined for the anticipated astronaut worksite in the shadow region underneath the Space Shuttle.

Hwu, Shian U.↗
NASA NTRS2012

HCIT Broadband Contrast Performance Sensitivity Studies

One of the important milestones of the TPF Coronagraph project is to demonstrate the ability to predict the performance sensitivities of the system at levels consistent with exo-planet detection requirement. We want to gain some general understanding about the potentials and the limitations of the current single-Deformable-Mirror (DM) High-contrast imaging testbed (HCIT) system through modeling and simulations. Specifically, we want to understand the effects of some common errors on the EFC-based control of e-field over a half dark-hole region and broadband contrast. Investigated errors include: (1) Absorbing particles on a flat-mirror (2) Defects on the Occulter surface (3) Dead actuators on the DM. We also investigated the effects of control bandwidth on the broadband contrast. We used a MACOS-based simulation algorithm which (1) combines a ray trace, diffraction model, & a broadband wavefront control algorithm (2) is capable of performing full three-dimensional near-field diffraction analysis

exoplanets↗
DOE OSTI2025

Computing virtual dark-field X-ray microscopy images of complex discrete dislocation structures from large-scale molecular dynamics simulations

Dark-field X-ray microscopy (DFXM) is a novel diffraction-based imaging technique that non-destructively maps the local deformation from crystalline defects in bulk materials. While studies have demonstrated that DFXM can spatially map 3D defect geometries, it is still challenging to interpret DFXM images of the high-dislocation-density systems relevant to macroscopic crystal plasticity. This work develops a scalable forward model to calculate virtual DFXM images for complex discrete dislocation structure(s) (DDS) obtained from atomistic simulations. Our new DDS-DFXM model integrates a non-singular formulation for calculating the local strain from the DDS and an efficient geometrical optics algorithm for computing the DFXM image from the strain field. We apply the model to complex DDS obtained from a large-scale mol­ecular dynamics simulation of compressive loading on single-crystal silicon. Simulated DFXM images exhibit prominent contrast for dislocation features between the multiple slip systems, demonstrating the potential of DFXM to resolve features from dislocation multiplication. In conclusion, the integrated DDS-DFXM model provides a toolbox for DFXM experimental design and image interpretation in the context of bulk crystal plasticity for a range of measurements across shock plasticity and the broader materials science community.

X-ray imaging↗
DOE OSTI2025

Broadband unidirectional visible imaging using wafer-scale nano-fabrication of multi-layer diffractive optical processors

We present a broadband and polarization-insensitive unidirectional imager that operates at the visible part of the spectrum, where image formation occurs in one direction, while in the opposite direction, it is blocked. This approach is enabled by deep learning-driven diffractive optical design with wafer-scale nano-fabrication using high-purity fused silica to ensure optical transparency and thermal stability. Our design achieves unidirectional imaging across three visible wavelengths (covering red, green, and blue parts of the spectrum), and we experimentally validated this broadband unidirectional imager by creating high-fidelity images in the forward direction and generating weak, distorted output patterns in the backward direction, in alignment with our numerical simulations. This work demonstrates wafer-scale production of diffractive optical processors, featuring 16 levels of nanoscale phase features distributed across two axially aligned diffractive layers for visible unidirectional imaging. This approach facilitates mass-scale production of ~0.5 billion nanoscale phase features per wafer, supporting high-throughput manufacturing of hundreds to thousands of multi-layer diffractive processors suitable for large apertures and parallel processing of multiple tasks. Beyond broadband unidirectional imaging in the visible spectrum, this study establishes a pathway for artificial-intelligence-enabled diffractive optics with versatile applications, signaling a new era in optical device functionality with industrial-level, massively scalable fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Super-resolution model for overlapping peak detection and improved spatial resolution in high-energy diffraction microscopy

Reconstruction quality in Far-field High-Energy Diffraction Microscopy (FF-HEDM) is limited by the spatial resolution of area detectors and the frequent occurrence of overlapping diffraction spots. To address these challenges, we developed a super-resolution (SR) framework using convolutional neural networks (CNNs) to recreate 2D diffraction peaks at up to ×8 resolution from raw detector data. A specialized simulation tool was created to generate synthetic training datasets with varying degrees of peak overlap. Integrated into the Microstructural Imaging using Diffraction Analysis Software (MIDAS), the SR model improves the spatial accuracy and precision of 3D grain reconstruction by an order of magnitude. This approach provides a robust solution for investigation of complex micromechanical states and material classes where the analysis is limited by the presence of overlapping peaks. Furthermore, the methodology developed here can potentially be extended to other techniques that require sub-pixel accuracy for high-fidelity data analysis.

High-energy diffraction microscopy↗
DOE OSTI2025

DXRD : a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs

The DXRD program suite consisting of a series of dynamical theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphical user interfaces (GUIs) allow general users to make complicated calculations with minimal effort. It can calculate plane-wave Darwin curves of single crystals (or multiple crystals) for both the Bragg and Laue cases, including grazing-incidence diffraction and backward diffraction (with Bragg angles approaching 90°). It is also capable of simulating rocking curves for divergent incident X-ray beams with finite bandwidths. A unique feature of DXRD is that it provides a convenient GUI-based multiple-beam diffraction program that can accurately compute arbitrary N-beam diffraction of any geometry using a universal 4N × 4N matrix method. DXRD also provides a mapping program for plotting all the multiple-beam diffraction lines (monochromator glitches) in the azimuth–energy coordinate system. All these functions make DXRD a convenient and powerful software tool for designing crystal-based synchrotron/X-ray optics (monochromators, analyzers, polarizers, phase plates etc.) and for crystal characterization, X-ray spectroscopy and X-ray diffraction teaching.

Bragg reflection↗
DOE OSTI2024

Complex Structure of Molten FLiBe (2 Li F – Be F 2 ) Examined by Experimental Neutron Scattering, X-Ray Scattering, and Deep-Neural-Network Based Molecular Dynamics

The use of molten salts as coolants, fuels, and tritium breeding blankets in the next generation of fission and fusion nuclear reactors benefits from furthering the characterization of the molecular structure of molten halide salts, paving the way to predictive capability of the chemical and thermophysical properties of molten salts. Due to its neutronic, chemical, and thermochemical properties, 2 Li F - Be F 2 is a candidate molten salt for several fusion- and fission-reactor designs. We performed neutron and x-ray total-scattering measurements to determine the atomic structure of liquid 2 Li F - Be F 2 . We also performed and neural-network molecular-dynamics simulations to predict the structure obtained by neutron- and x-ray-diffraction experiments. The use of machine learning provides improvements to the efficiency in predicting the structure at a longer length scales than is achievable with simulations at significantly lower computational expense while retaining near accuracy. We found that the NNMD simulations accurately predicted the Be F 4 2 − oligomer formations seen in the experimental first-structure-factor peak. Our combination of high-resolution measurements with large-scale molecular dynamics provided an avenue to explore and experimentally verify the intermediate-range ordering beyond the first-nearest neighbor that has posed too many experimental and computational challenges in previous works. With a deeper understanding of the salt structure and ion ordering, the evolution of salt chemistry over the lifetime of a reactor can be better predicted, which is crucial to the licensing and operation of advanced fission and fusion reactors that employ molten salts. To this end, this work will serve as a reference for future studies of salt structure and macroscopic properties with and without the addition of solutes. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Facile Tensile Testing Platform for In Situ Transmission Electron Microscopy of Nanomaterials

In situ tensile testing using transmission electron microscopy (TEM) is a powerful technique to probe structure-property relationships of materials at the atomic scale. In this work, a facile tensile testing platform for in situ characterization of materials inside a transmission electron microscope is demonstrated. The platform consists of: 1) a commercially available, flexible, electron-transparent substrate (e.g., TEM grid) integrated with a conventional tensile testing holder, and 2) a finite element simulation providing quantification of specimen-applied strain. The flexible substrate (carbon support film of the TEM grid) mitigates strain concentrations usually found in free-standing films and enables in situ straining experiments to be performed on materials that cannot undergo localized thinning or focused ion beam lift-out. The finite element simulation enables direct correlation of holder displacement with sample strain, providing upper and lower bounds of expected strain across the substrate. The tensile testing platform is validated for three disparate material systems: sputtered gold-palladium, few-layer transferred tungsten disulfide, and electrodeposited lithium, by measuring lattice strain from experimentally recorded electron diffraction data. The results show good agreement between experiment and simulation, providing confidence in the ability to transfer strain from holder to sample and relate TEM crystal structural observations with material mechanical properties.

2D materials↗