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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Observation of ordered organic capping ligands on semiconducting quantum dots via powder X-ray diffraction

Abstract Powder X-ray diffraction is one of the key techniques used to characterize the inorganic structure of colloidal nanocrystals. The comparatively low scattering factor of nuclei of the organic capping ligands and their propensity to be disordered has led investigators to typically consider them effectively invisible to this technique. In this report, we demonstrate that a commonly observed powder X-ray diffraction peak around $$q=1.4{\AA}^{-1}$$ q = 1.4 Å − 1 observed in many small, colloidal quantum dots can be assigned to well-ordered aliphatic ligands bound to and capping the nanocrystals. This conclusion differs from a variety of explanations ascribed by previous sources, the majority of which propose an excess of organic material. Additionally, we demonstrate that the observed ligand peak is a sensitive probe of ligand shell ordering. Changes as a function of ligand length, geometry, and temperature can all be readily observed by X-ray diffraction and manipulated to achieve desired outcomes for the final colloidal system.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A molecular dynamics study of laser-excited gold

The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of the melting process, leading to large discrepancies between the predicted threshold energy density for complete melting, as well as the transition between heterogeneous and homogeneous melting. We make use of two-temperature classical molecular dynamics simulations utilizing three highly successful interatomic potentials and reproduce electron diffraction data presented by Mo et al. [Science 360, 1451–1455 (2018)]. We recreate the experimental electron diffraction data, employing both a constant and temperature-dependent electron–ion equilibration rate. In all cases, we are able to match time-resolved electron diffraction data, and find consistency between atomistic simulations and experiments, only by allowing laser energy to be transported away from the interaction region. This additional energy-loss pathway, which scales strongly with laser fluence, we attribute to hot electrons leaving the target on a timescale commensurate with melting.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Stability of zirconium hydride

This reports complete Milestone M2.2.1 Stability of zirconium hydride: Experimental investigation of the hydrogen concentration of encapsulated zirconium hydride before and after joining. In this milestone, we first report the successful fabrication of crack-free bulk zirconium hydride by using the ORNL static hydriding system. The fabricated hydride was characterized by using X-ray diffraction (XRD) and X-ray computed tomography (XCT). XRD results showed that the δ-phase zirconium hydride, α-zirconium, and ε-phase hydride were present. XCT confirmed the absence of the internal cracking. The hydrogen concentration was determined by the weight change before and after hydrogen loading, given the fact that the oxide phase was not found during XRD analysis. Two metallic cladding materials, i.e., molybdenum and FeCrAl, were selected to encapsulate the fabricated zirconium hydride pellets. Demonstration capsules were designed and machined. Mo crucible was successfully sealed by using a combination of electron beam welding and gas tungsten arc welding. Due to the undesired neutronics property of Mo, further investigation of this cladding material was not pursued. Electron beam welding and laser beam welding were employed to seal the FeCrAl capsules. XRD were performed on the zirconium hydride before and after the sealing. The results showed that the welding process has negligible impact on the hydrogen content in the FeCrAl-canned zirconium hydride. The presented work fulfilled the proposed work under this milestone and paves a pathway to fabricate single-phase zirconium hydride and to develop robust cladding materials to can bulk zirconium hydride.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cryogenic Stress-Driven Grain Growth Observed via Microcompression with in situ Electron Backscatter Diffraction

The deformation of materials at cryogenic temperature is of interest for space, arctic, and fundamental science applications. In this work, a custom-built cooling system attached to a commercial picoindenter was used for in situ cryogenic microcompression testing of equal-channel angular-pressed copper with real-time electron backscatter diffraction. Stress-driven grain growth at cryogenic temperatures was observed during a series of elastic and plastic deformations. Finally, these results provide direct evidence for the previously predicted phenomenon, whereas previous ex situ examinations demonstrated coarsening after cryogenic loading when samples were not maintained at cryogenic temperatures between deformation and characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-order harmonics and the reverse of the squaring up process in the triangular-lattice magnet HoPdAl 4 ⁢Ge 2

We uncover high-order harmonics and the reverse of the squaring-up process, in terms of analyzing the evolution of magnetic orders in a centrosymmetric layered triangular-lattice magnet HoPdAl 4 ⁢Ge 2 , based on a detailed study of the crystal structure, magnetic susceptibility, magnetization, heat capacity, and magnetic structure. Temperature dependencies of magnetic susceptibility and heat capacity show two magnetic transitions at T N = 10.5 K and T t = 5.5 K. Below T N , Ho 3+ spins order antiferromagnetically as a transverse spin-density wave with the propagation vector k 1 = (001.5 – δ) with δ ≈ 0.18. Upon further cooling through T t , the high-order harmonics with k n = (001.5 – nδ), n = 3, 5, 7 develop, suggesting a squaring-up process. It is surprising that the squaring-up process does not continue down to 0 K but reverses the trend below 3 K. Magnetic-field-induced metastable transitions were observed in M⁡(H) curves with the fields applied both parallel and perpendicular to the triangular-lattice plane. Neutron-diffraction results suggest that the magnetization process in HoPdAl 4 ⁢Ge 2 involves the conversion of k n = (001.5 – n⁢δ) with n = 1, 3, 5, 7, to a ferromagnetic k F = (000) component. It is worth noting that the already weak seventh harmonic magnetic peak is enhanced by applying a small magnetic field in the ab plane at 1.5 K or warming up to 3 K, accompanied by a slight decrease of δ.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Melting of the Fe–C–H System and Earth's Deep Carbon–Hydrogen Cycle

The occurrences and cycling of slab-originated carbon and hydrogen are considered to be controlled by their reactions with metallic iron from mantle disproportionation and slab serpentinization, to form Fe alloys containing carbon and hydrogen. In this work, we show experimental results on the phase relations and melting of the Fe-C-H system using laser-heated diamond anvil cell and X-ray diffraction techniques up to 72 GPa. The incorporation of hydrogen was found to lower the eutectic melting temperatures of Fe-C alloy by ~50–178 K at 20–70 GPa, facilitating the formation of metallic liquids in the deep mantle and thus enhancing the mobility and deep cycling of subducted carbon and hydrogen. Hydrogen also substitutes with carbon in Fe-C metal to form hydride and diamond at relatively high-temperature conditions (e.g., 42.6 GPa, >1885 K and 71.8 GPa, >1798 K). The hydrogen-carbon-enriched metallic liquids provide the necessary fluid environment for superdeep diamond growth.

58 GEOSCIENCES↗
DOE OSTI2024

Melting and solidification dynamics during laser melting of reaction-based metal matrix composites uncovered by in-situ synchrotron X-ray diffraction

Laser additive manufacturing (AM) of reaction-based metal matrix composites (MMCs) involves highly complex and non-equilibrium material transformation behavior, including melting, dissolution, precipitation, and solidification. Yet, the dynamics and interplay of these phase transformation processes remain poorly understood, posing substantial challenges in identifying the microstructure formation mechanism, and predicting and controlling the microstructure in the printed parts. Here, in this study, we performed the in-situ X-ray diffraction experiment to characterize the phase evolution dynamics of the 316L + 10 vol.%TiC system during laser melting, which provides direct and quantitative insights of the complex phase reaction and evolution dynamics under rapid heating and cooling conditions relevant to additive manufacturing of reaction-based MMCs. Further in-depth thermodynamic and kinetic calculations revealed that most of the phase evolution behavior observed in the in-situ X-ray diffraction experiment cannot be solely explained by widely used equilibrium thermodynamic models, and diffusion-controlled nonequilibrium dissolution and precipitation kinetics must be considered to elucidate the complex phase evolution behavior, including incomplete TiC dissolution, and three-step TiC precipitation. The three distinct types of precipitates generate unique hierarchical TiC micro- and nanostructures, which enhances the yield strength from 513 MPa to 877 MPa by 71 %, tensile strength from 628 MPa to 1054 MPa by 68 %, and Young's modulus from 193 GPa to 221 GPa by 14 %. The findings of our research provide the knowledge foundation for the design of unique microstructures and advanced MMC materials through laser AM.

36 MATERIALS SCIENCE↗
DOE OSTI2020

TlSr 2 I 5 :Eu 2+ - A new high density scintillator for gamma-ray detection

In this paper we report on the scintillation properties of TlSr 2 I 5 doped with Eu 2+ , a novel thallium-containing high-resolution scintillator for gamma-ray spectroscopy. Here, small diameter, good quality crystals of TlSr 2 I 5 :Eu (TSI) with different Eu 2+ concentrations were grown by the vertical Bridgman method. X-ray diffraction measurements show that single crystals of TSI belong to the monoclinic system with space group P2 1 /c. TlSr 2 I 5 has a density of 5.32 g/cm 3 and effective Z of 60. The X-ray excited emission of Eu 2+ doped TlSr 2 I 5 features a broad emission band peaking between 460–470 nm. The light yield of TlSr 2 I 5 crystal doped with 1% Eu 2+ is measured to be ~72,000 ph/MeV with an energy resolution of 2.8% at 662 keV. The scintillation decay time which is characteristic of Eu 2+ shows two components, with 90% of the light in a ~500 ns component and the rest in a longer component of ~3 μs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Spatially correlated incommensurate lattice modulations in an atomically thin high-temperature Bi 2.1 Sr 1.9 CaCu 2.0 O 8+y superconductor

Strong variations in superconducting critical temperatures in different families of the cuprate perovskites, even with similar hole doping in their copper-oxygen planes, suggest the importance of lattice modulation effects. The one-dimensional incommensurate lattice modulation (ILM) of Bi 2 Sr 2 CaCu 2 O 8+y , with the average atomic positions perturbed beyond the unit cell6, offer s an ideal test ground for studying the interplay between superconductivity and the long-range incommensurate lattice fluctuations. Here we report Scanning nano X-ray Diffraction (SnXRD) imaging of incommensurate lattice modulations in Bi 2 Sr 2 CaCu 2 O 8+y Van der Waals heterostructures of thicknesses down to two-unit cells. Using SnXRD, we probe that the long-range and short-range incommensurate lattice modulations in bulk sample surface with spatial resolution below 100 nm. We find that puddle-like domains of ILM of size uniformly evolving with dimensionality. In the 2-unit cell thin sample, it is observed that the wavevectors of the long- and short-range orders become anticorrelated with emerging spatial patterns having a directional gradient. The emerging patterns, originated by tiny tuning of lattice strain, induce static mesoscopic charge density waves. Finally, our findings thus demonstrate that the strain can be used to tune and control the electromagnetic properties of two-dimensional high-temperature superconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Crystal Growth of Quaternary Rare Earth Selenosilicates by Using the Flux-Assisted Boron Chalcogen Mixture Method: Investigation of Their Magnetic and Optical Properties

A series of rare earth magnesium selenosilicates, RE3Mg 0.5 SiSe 7 (RE = Ce, Pr, Nd, Sm, Gd, Tb, Dy) were obtained as single crystal using the flux assisted boron chalcogen mixture (BCM) method. The structures of the crystals were determined by single-crystal X-ray diffraction. The RE3Mg 0.5 SiSe 7 series crystallizes in the hexagonal crystal system in the space group P6 3 . Polycrystalline powders were synthesized to perform physical property measurements. Magnetic measurements over the 2–300 K temperature range reveal that Ce 3 Mg 0.5 SiSe 7 and Gd 3 Mg 0.5 SiSe 7 exhibit paramagnetic behavior with negative Weiss constants (θ W = −14.50, θ W = −6.13 K, respectively). The optical properties of RE 3 Mg 0.5 SiSe 7 (RE = Ce, Pr, Nd, Sm, Gd) were measured by ultraviolet–visible (UV–vis) diffuse reflectance. Density functional theory (DFT) electronic structure calculations were performed. Furthermore, a second harmonic generation measurement was performed on a polycrystalline powder of Ce 3 Mg 0.5 SiSe 7 and was found to be SHG active with an efficiency of 0.11 times the standard potassium dihydrogen phosphate (KDP).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Diffractive optical computing in free space

Abstract Structured optical materials create new computing paradigms using photons, with transformative impact on various fields, including machine learning, computer vision, imaging, telecommunications, and sensing. This Perspective sheds light on the potential of free-space optical systems based on engineered surfaces for advancing optical computing. Manipulating light in unprecedented ways, emerging structured surfaces enable all-optical implementation of various mathematical functions and machine learning tasks. Diffractive networks, in particular, bring deep-learning principles into the design and operation of free-space optical systems to create new functionalities. Metasurfaces consisting of deeply subwavelength units are achieving exotic optical responses that provide independent control over different properties of light and can bring major advances in computational throughput and data-transfer bandwidth of free-space optical processors. Unlike integrated photonics-based optoelectronic systems that demand preprocessed inputs, free-space optical processors have direct access to all the optical degrees of freedom that carry information about an input scene/object without needing digital recovery or preprocessing of information. To realize the full potential of free-space optical computing architectures, diffractive surfaces and metasurfaces need to advance symbiotically and co-evolve in their designs, 3D fabrication/integration, cascadability, and computing accuracy to serve the needs of next-generation machine vision, computational imaging, mathematical computing, and telecommunication technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

High-throughput investigation of crystal-to-glass transformation of Ti–Ni–Cu ternary alloy

A high-throughput investigation of metallic glass formation via solid-state reaction was reported in this paper. Combinatorial multilayered thin-film chips covering the entire Ti-Ni-Cu ternary system were prepared using ion beam sputtering technique. Microbeam synchrotron X-ray diffraction (XRD) and X-ray fluorescence (XRF) measurements were conducted, with 1,325 data points collected from each chip, to map out the composition and the phase constitution before and after annealing at 373 K for 110 hours. The composition dependence of the crystal-to-glass transition by solid-state reaction was surveyed using this approach. The resulting composition-phase map is consistent with previously reported results. Time-of-flight secondary ion mass spectroscopy (ToF-SIMS) was performed on the representative compositions to determine the inter-diffusion between layers, the result shows that the diffusion of Ti is the key factor for the crystal-to-glass transition. In addition, both layer thickness and layer sequence play important roles as well. This work demonstrates that combinatorial chip technique is an efficient way for systematic and rapid study of crystal-to-glass transition for multi-component alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Achieving Balanced Crystallization Kinetics of Donor and Acceptor by Sequential-Blade Coated Double Bulk Heterojunction Organic Solar Cells

Sequential deposition has great potential to achieve high performance in organic solar cells due to the resulting well-controlled vertical phase separation. In this work, double bulk heterojunction organic solar cells are fabricated by sequential-blade cast in ambient conditions. Probed by the in situ grazing incidence X-ray diffraction and in situ UV–vis absorption measurements, the seq-blade system exhibits a different tendency from each of the binary films during the film formation process. Due to the extensive aggregation of FOIC, the binary PBDB-T:FOIC film displays a strong and large phase separation, resulting in low current density (J sc) and unsatisfactory power conversion efficiency. In the seq-blade cast system, the bottom layer PBDB-T:IT-M produces many crystal nuclei for the top layer PBDB-T:FOIC, so the PBDB-T molecules are able to crystallize easily and quickly. Balanced crystallization kinetics between polymer and small molecule and an ideal percolation network in the film are observed. In addition, the balanced crystallization kinetics are favorable toward realizing lower recombination loss through charge transport processes.

14 SOLAR ENERGY↗
DOE OSTI2022

Austenitic parent grain reconstruction in martensitic steel using deep learning

In this work we develop a deep convolutional architecture to estimate the prior austenite structure from observed martensite electron backscatter diffraction micrographs. A novel data augmentation strategy randomizes the global reference coordinate system which makes it possible to train our model from only four micrographs. The model is much faster than algorithmic approaches and generalizes well when applied to micrographs of a different material. Empirical evidence suggests the efficacy of the model depends on the scale of the microstructure and receptive field of the vision model. Furthermore, this work demonstrates that modern computer vision approaches are well suited for capturing complex spatial-orientation patterns present in orientation imaging micrographs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Probing the subtle differences between promethium and curium

Curium and promethium share similar chemical and physical properties thereby complicating their separation. Co-located processing at Oak Ridge National Laboratory results in curium contamination of the fission product stream containing promethium. To gain insight into the difficulty of this separation, the fundamental properties of these elements are experimentally and computationally probed in a 2,2’:6’,2”-terpyridine crystal system. Analysis of the isostructural compounds via single crystal X-ray diffraction and quantum theory of atoms in molecules reveals that bonding between promethium and curium is quite similar in this particular structure type. The small differences in the analysis of these two elements in this isostructural series sheds light on the difficulty required to separate the elements from each other. More so, this study develops the fundamental chemistries of two rare elements in the solid state and experimentally portrays the often-omitted position of promethium within the lanthanide series.

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

Crystal and magnetic structures of magnetic topological insulators MnBi 2 Te 4 and MnBi 4 Te 7

Using single-crystal neutron diffraction, we present a systematic investigation of the crystal structure and magnetism of the van der Waals topological insulators MnBi 2 Te 4 and MnBi 4 Te 7 , where rich topological quantum states have been recently predicted and observed. Structural refinements reveal that considerable Bi atoms occupied on the Mn sites in both materials, distinct from the previously reported antisite disorder. We show unambiguously that MnBi 2 Te 4 orders antiferromagnetically below 24 K, featured by a magnetic symmetry R I - 3 c , while MnBi 4 Te 7 is antiferromagnetic below 13 K with a magnetic space group P c - 3 c 1 . They both present antiferromagnetically coupled ferromagnetic layers with spins along the c axis. We put forward a stacking rule for the crystal structure of an infinitely adaptive series MnBi 2 n Te 3 n + 1 ( n ≥ 1 ) with a building unit of [ Bi 2 Te 3 ] . Overall, by comparing the magnetic properties between MnBi 2 Te 4 and MnBi 4 Te 7 , together with recent density-functional theory calculations, we concluded that a two-dimensional magnetism limit might be realized in the derivatives. Our work may promote theoretical studies of topological magnetic states in the series of MnBi 2 n Te 3 n + 1 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Focused Ion Beam analysis of non radioactive samples [PowerPoint]

The presentation includes various images to illustrate the analysis. Helios G4 Plasma FIB: Xe ion columns mills material 30 times faster than Ga; Options include: Energy Dispersive Spectroscopy (EDS), Wavelength Dispersive spectroscopy (WDS) Electron backscattered Diffraction (EBSD), Time of Flight Sims (ToF SIMS), Inert gas/vacuum sample transfer system; Excels at micromachining and collecting 3D datasets using various detection systems.

42 ENGINEERING↗
DOE OSTI2023

Crystallographic variant mapping using precession electron diffraction data

In this work, we developed three methods to map crystallographic variants of samples at the nanoscale by analyzing precession electron diffraction data using a high-temperature shape memory alloy and a VO2 thin film on sapphire as the model systems. The three methods are (I) a user-selecting-reference pattern approach, (II) an algorithm-selecting-reference-pattern approach, and (III) a k-means approach. In the first two approaches, Euclidean distance, Cosine, and Structural Similarity (SSIM) algorithms were assessed for the diffraction pattern similarity quantification. We demonstrated that the Euclidean distance and SSIM methods outperform the Cosine algorithm. We further revealed that the random noise in the diffraction data can dramatically affect similarity quantification. Denoising processes could improve the crystallographic mapping quality. With the three methods mentioned above, we were able to map the crystallographic variants in different materials systems, thus enabling fast variant number quantification and clear variant distribution visualization. The advantages and disadvantages of each approach are also discussed. We expect these methods to benefit researchers who work on martensitic materials, in which the variant information is critical to understand their properties and functionalities.

Crystallographic variant mapping↗