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DOE OSTI2021

Interlayer reinforcement of 3D printed concrete by the in-process deposition of U-nails

Highlights: • An in-process interlayer reinforcement approach for 3D concrete printing was proposed through the concurrent deposition of U-nails. • Significant strength and toughness improvement was achieved for U-nail reinforced 3D-printed concrete. • The bridge linking effect and dowel action of U-nails were analysed. • Response surface method were utilised to quantify the effects of U-nails on the interlayer bonding behaviour. 3D concrete printing has tremendous potential for construction manufacturing; however, weak interface bonding between adjacent layers remains a well-known issue that affects the mechanical properties of printed structures. The layers introduce anisotropy and reduce the capacity to resist tensile and shear loads. Reinforcements, inserted perpendicular to the printed layers to traverse the interfaces, can improve these limitations, but the insertion of reinforcements is difficult to achieve in practice, and there are few published studies exploring appropriate methods. This study presents a promising approach using U-shaped nails inserted into concrete during the printing process. The bridging effect and dowel action of the applied U-nails are visualised and analysed to elucidate the toughness improvement. The ultimate tensile strength and shear strength of 3D printed concrete are significantly increased by 145.0% and 220.0%, respectively. U-nails with a filament thickness of 2–2.5 mm are recommended to yield optimal improvement in the interlayer strength.

36 MATERIALS SCIENCE↗

NASA NTRS1999

Spacecraft Onboard Software Maintenance: An Effective Approach which Reduces Costs and Increases Science Return

Flight software (FSW) is a mission critical element of spacecraft functionality and performance. When ground operations personnel interface to a spacecraft, they are dealing almost entirely with onboard software. This software, even more than ground/flight communications systems, is expected to perform perfectly at all times during all phases of on-orbit mission life. Due to the fact that FSW can be reconfigured and reprogrammed to accommodate new spacecraft conditions, the on-orbit FSW maintenance team is usually significantly responsible for the long-term success of a science mission. Failure of FSW can result in very expensive operations work-around costs and lost science opportunities. There are three basic approaches to staffing on-orbit software maintenance, namely: (1) using the original developers, (2) using mission operations personnel, or (3) assembling a Center of Excellence for multi-spacecraft on-orbit FSW support. This paper explains a National Aeronautics and Space Administration, Goddard Space Flight Center (NASA/GSFC) experience related to the roles of on-orbit FSW maintenance personnel. It identifies the advantages and disadvantages of each of the three approaches to staffing the FSW roles, and demonstrates how a cost efficient on-orbit FSW Maintenance Center of Excellence can be established and maintained with significant return on the investment.

Shell, Elaine M.↗

DOE OSTI2011

Three-dimensional (3D) microstructural characterization and quantification of reflow porosity in Sn-rich alloy/copper joints by X-ray tomography

In this paper high resolution X-ray tomography was used to characterize reflow porosity in Sn-3.9Ag-0.7Cu/Cu solder joints. The combination of two segmentation techniques was applied for the three-dimensional (3D) visualization of pores in the joints and the quantification on the characteristics of reflow porosity, including pore size, volume fraction and morphology. The size, morphology and distribution of porosity were visualized in 3D for three different solder joints. Since the results are relatively similar for all three, only the results of one joint are presented. Solder reflow porosity was mostly spherical, segregated along the solder/Cu interface, and had an average pore size of 30 {mu}m in diameter. A few large pores (larger than 100 {mu}m in diameter) were present, some of which had lower sphericity, i.e., they were more irregular. The presence of these large pores may significantly influence the mechanical behavior of solder joints. - Highlights: {yields} Non-destructive 3D characterization and quantification of porosity in Pb-free solders by X-ray tomography {yields} Two new image analysis and reconstruction tools are presented that can be used by the community at large {yields} Pore size, volume fraction, and sphericity, is critical to understanding microstructure and modeling of these systems.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Understanding individual defects in CdTe thin-film solar cells via STEM: From atomic structure to electrical activity

Here in this paper we review a systematic study of the structure-property correlations of a series of defects in CdTe solar cells. A variety of experimental methods, including aberration-corrected scanning transmission electron microscopy, electron energy loss spectroscopy, energy dispersive X-ray spectroscopy, and electron-beam-induced current have been combined with density-functional theory. The research traces the connections between the structures and electrical activities of individual defects including intra-grain partial dislocations, grain boundaries and the CdTe/CdS interface. The interpretations of the physical origin underlying the structure-property correlation provide insights that should further the development of future CdTe solar cells.

14 SOLAR ENERGY↗

DOE OSTI2015

Use of the Hugoniot Elastic Limit in Laser Shockwave Experiments to Relate Velocity Measurements

---The Idaho National Laboratory (INL) has been developing a Laser Shock system to characterize interface strength in plate fuel for research reactors around the world [1]. This work is in support of the Unites states High Performance Research Reactor program whose goal is to reduce the risk of proliferation of weapons grade fuel while maintaining reactor performance. The INL has been working with National Research Council Canada (NRC) on this project for the last five years. ---One of the concerns of the project is the difficulty of calibrating and standardizing the laser shock technique. The generation of the stress wave by the laser impinging on the plate surface is complex, with amplitude and shape dependence on numerous factors relating to the temporal and spatial distribution of power in the laser spot, surface treatment, and material properties of the plate. Thus the resulting back-face surface velocity, which is used to measure the time-varying stress field within the plate, is difficult to reproduce across different measurement systems. A technique that can generate or indicate a known shock intensity independent of the generating conditions would be valuable and allow us to directly compare results from different systems. ---A Laser Shock round robin test between the system at NRC and the INL was conducted. The goal of the round robin was to determine if there was any bias between the two systems. During the analysis of the data, it was noted that the Hugoniot Elastic Limit (HEL) was consistent within both system data sets independent of the laser power used. An analytical study under development supports that the HEL in metals could be a robust and simple benchmark to compare stresses generated by different laser shock systems. The HEL is a material property that should be insensitive to differences in the shock laser and surface preparation which enhances the reliability of the resulting HEL velocity measurement. 1. J. M. Lacy, J. A. Smith and B. H. Rabin, "Developing a Laser Shockwave Model for Characterizing Diffusion Bonded Interfaces," The 41st Annual Review of Progress in Quantitative Nondestructive Evaluation," Boise, ID, U.S.A., July 2014.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Modeling investigation of the stability and irradiation-induced evolution of nanoscale precipitates in advanced structural materials

Materials used in extremely hostile environment such as nuclear reactors are subject to a high flux of neutron irradiation, and thus vast concentrations of vacancy and interstitial point defects are produced because of collisions of energetic neutrons with host lattice atoms. The fate of these defects depends on various reaction mechanisms which occur immediately following the displacement cascade evolution and during the longer-time kinetically dominated evolution such as annihilation, recombination, clustering or trapping at sinks of vacancies, interstitials and their clusters. The long-range diffusional transport and evolution of point defects and self-defect clusters drive a microstructural and microchemical evolution that are known to produce degradation of mechanical properties including the creep rate, yield strength, ductility, or fracture toughness, and correspondingly affect material serviceability and lifetimes in nuclear applications. Therefore, a detailed understanding of microstructural evolution in materials at different time and length scales is of significant importance. The primary objective of this work is to utilize a hierarchical computational modeling approach i) to evaluate the potential for nanoscale precipitates to enhance point defect recombination rates and thereby the self-healing ability of advanced structural materials, and ii) to evaluate the stability and irradiation-induced evolution of such nanoscale precipitates resulting from enhanced point defect transport to and annihilation at precipitate interfaces. This project will utilize, and as necessary develop, computational materials modeling techniques within a hierarchical computational modeling approach, principally including molecular dynamics, kinetic Monte Carlo and spatially-dependent cluster dynamics modeling, to identify and understand the most important physical processes relevant to promoting the “selfhealing” or radiation resistance in advanced materials containing nanoscale precipitates. In particular, the interfacial structure of embedded nanoscale precipitates will be evaluated by electronic- and atomic-scale modeling methods, and the efficiency of the validated interfaces for trapping point defects will next be evaluated by atomic-scale modeling (e.g., determining the sink strength of the precipitates), addressing key questions related to the optimal interface characteristics to attract point defects and enhance their recombination. Kinetic models will also be developed to simulate microstructural evolution of the nanoscale features and irradiation produced defect clusters, and compared with observed microstructural changes.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Investigating the electronic properties of Al{sub 2}O{sub 3}/Cu(In,Ga)Se{sub 2} interface

Atomic layer deposited (ALD) Al{sub 2}O{sub 3} films on Cu(In,Ga)Se{sub 2} (CIGS) surfaces have been demonstrated to exhibit excellent surface passivation properties, which is advantageous in reducing recombination losses at the rear metal contact of CIGS thin-film solar cells. Here, we report, for the first time, experimentally extracted electronic parameters, i.e. fixed charge density (Q{sub f}) and interface-trap charge density (D{sub it}), for as-deposited (AD) and post-deposition annealed (PDA) ALD Al{sub 2}O{sub 3} films on CIGS surfaces using capacitance–voltage (C-V) and conductance-frequency (G-f) measurements. These results indicate that the AD films exhibit positive fixed charges Q{sub f} (approximately 10{sup 12} cm{sup −2}), whereas the PDA films exhibit a very high density of negative fixed charges Q{sub f} (approximately 10{sup 13} cm{sup −2}). The extracted D{sub it} values, which reflect the extent of chemical passivation, were found to be in a similar range of order (approximately 10{sup 12} cm{sup −2} eV{sup −1}) for both AD and PDA samples. The high density of negative Q{sub f} in the bulk of the PDA Al{sub 2}O{sub 3} film exerts a strong Coulomb repulsive force on the underlying CIGS minority carriers (n{sub s}), preventing them to recombine at the CIGS/Al{sub 2}O{sub 3} interface. Using experimentally extracted Q{sub f} and D{sub it} values, SCAPS simulation results showed that the surface concentration of minority carriers (n{sub s}) in the PDA films was approximately eight-orders of magnitude lower than in the AD films. The electrical characterization and estimations presented in this letter construct a comprehensive picture of the interfacial physics involved at the Al{sub 2}O{sub 3}/CIGS interface.

36 MATERIALS SCIENCE↗

DOE OSTI2026

MOSAIC-CONUS: A Multimodal, Multi-Temporally Paired Dataset for Earth Sciences

Earth embeddings—vector representations of geographic locations indexed in space and time—are emerging as a unifying interface for geospatial AI. However, their quality depends not only on model design, but on how multimodal Earth observation (EO) data are spatially indexed, temporally aligned, and cross-modally associated during pretraining. We introduce MOSAIC-CONUS (Multimodal Observations with Spatially Aligned Imagery, Urban Points of Interest, In-Situ Measurements and Text Captions), a large-scale EO dataset over the contiguous United States, organized around 250,000 stratified point indices that serve as stable spatial keys across seven modalities: active radar, passive optical imagery, lidar-derived elevation, land cover, functional context, hydrometeorological measurements, and textual summaries. Unlike existing EO datasets, MOSAIC-CONUS introduces four contributions not jointly addressed in prior work: 1. an open-source, large-scale multimodal EO corpus structured around point-indexed data designed to support Earth embedding learning; 2. explicit radar-optical pairing tables spanning twelve temporal alignment regimes, formalizing cross-sensor alignment as a controllable variable for analyzing how temporal mismatch across modalities influences learned embeddings quality; 3. a benchmark suite spanning cross-modal retrieval, annual nightlights regression, and basin-held-out streamflow prediction, positioning MOSAIC-CONUS as a benchmark-ready resource for multimodal AI systems; and 4. a language-based embedding layer through co-registered textual summaries, enabling Earth embeddings to function as a queryable interface for agentic AI systems. The dataset and pairing protocols are publicly released.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2011

Defects in the crystal structure of Cd{sub x}Hg{sub 1-x}Te layers grown on the Si (310) substrates

Microstructure of the CdTe (310) and CdHgTe (310) layers grown by molecular-beam epitaxy on Si substrates has been studied by the methods of transmission electron microscopy and selective etching. It is established that formation of antiphase domains in the CdHgTe/CdTe/ZnTe/Si(310) is determined by the conditions of formation of the ZnTe/Si interface. Monodomain layers can be obtained by providing conditions that enhance zinc adsorption. An increase in the growth temperature and in the pressure of Te{sub 2} vapors gives rise to antiphase domains and induces an increase in their density to the extent of the growth of poly-crystals. It is found that stacking faults exist in a CdHgTe/Si(310) heterostructure; these defects are anisotropically distributed in the bulk of grown layers. The stacking faults are predominantly located in one (111) plane, which intersects the (310) surface at an angle of 68 Degree-Sign . The stacking faults originate at the ZnTe/Si(310) interface. The causes of origination of stacking faults and of their anisotropic distribution are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2014

ARM Data Integrator

The Atmospheric Radiation Measurement (ARM) Data Integrator (ADI) streamlines the development of scientific algorithms and analysis of time-series NetCDF data, and improves the content and consistency of the output data products produced by these algorithms. The framework automates the process of retrieving and preparing data for analysis, and allows users to design output data products through a graphical interface. It also provides a modular, flexible software development architecture that scientists can use to generate C, Python, and IDL source code templates that embed the pre and post processing logic allowing the scientist to focus on only their science. The input data, preprocessing, and output data specifications of algorithms are defined through a graphical interface and stored in a database. ADI implements workflow for data integration and supports user access to data through a library of software modules. Data preprocess capabilities supported include automated retrieval of data from input files, merging the retrieved data into appropriately sized chunks, and transformation of the data onto a common coordinate system grid. Through the graphical interface, users can view the details of both their data products and those in the ARM catalog and allows developers to use existing data product to build new data products. Views of the output data products include an overlay of how the design meets ARM archive's data standards providing the user with a visual cue indicating where their output violates an archive standard. The ADI libraries access the information provided through the GUI via a Postgres database. The ADI framework and its supporting components can significantly decrease the time and cost of implementing scientific algorithms while improving the ability of scientists to disseminate their results.

Source record↗

DOE OSTI2018

Collaborative Research: The Role of Grain Boundary Structure and Chemistry in Materials Failure

Throughout the one year duration of this award significant progress was made in understanding the effect of grain boundaries in polycrystalline materials. The starting point of this work is that each grain boundary can be characterized by an interface energy and respective interface parameter, which depend on the boundary chemical composition and structure. As this is a new point of view for treating grain boundaries, an interdisciplinary approach was followed to prove the existence of such interface terms. Throughout the project, hence, theory, experiments and simulations were used. Molecular dynamics and dislocation density-function dynamics were performed to understand dislocation-grain boundary interactions in pure Al crystalline materials, as potentials for Al are well established. The formation of dislocation pile-ups was observed and the strain profiles were in agreement with interfacial gradient plasticity, which is the theoretical framework that allows the introduction of mechanically induced interface energies. After verifying numerically the existence of mechanically induced interface energies, nanoindentation experiments were performed near grain boundaries of Fe-Si crystals that contained three grain boundaries. By indenting in close proximity to the boundary these experiments allowed for measuring the critical stress at which deformation was transmitted across the boundary to the adjacent grains, either through dislocation transmission or absorption and subsequent emission. This critical stress, also termed grain boundary yield stress, was in accordance with the value predicted by interfacial gradient plasticity, further verifying that mechanically induced interface energies can help define the material response. In the Fe-Si crystals the Si content was kept constant at 3wt%, but three specimen were considered each of which was characterized by a different misorientation at the grain boundary. By relating the experiments with the analytical gradient plasticity expressions it was possible to obtain first estimates for the interface parameter as ~200N/m. This value was not proportional to the misorientation angle, but depended also on the grain boundary plane. The continuation of this project is performing more detailed experiments on additional Fe-Si and Fe-C systems (both nanoindentation and in-situ transmission electron microscopy) to further understand the physical origin of such interface parameters. Furthermore, molecular dynamics nanoindentation simulations are also performed on similar systems to better understand the dislocation grain boundary interactions.

36 MATERIALS SCIENCE↗

DOE OSTI2014

ARM Data Integrator

Source record↗

DOE OSTI2011

Characteristics of Amyloid-Related Oligomers Revealed by Crystal Structures of Macrocyclic [beta]-Sheet Mimics

Protein amyloid oligomers have been strongly linked to amyloid diseases and can be intermediates to amyloid fibers. {beta}-Sheets have been identified in amyloid oligomers. However, because of their transient and highly polymorphic properties, the details of their self-association remain elusive. Here we explore oligomer structure using a model system: macrocyclic peptides. Key amyloidogenic sequences from A{beta} and tau were incorporated into macrocycles, thereby restraining them to {beta}-strands, but limiting the growth of the oligomers so they may crystallize and cannot fibrillate. We determined the atomic structures for four such oligomers, and all four reveal tetrameric interfaces in which {beta}-sheet dimers pair together by highly complementary, dry interfaces, analogous to steric zippers found in fibers, suggesting a common structure for amyloid oligomers and fibers. In amyloid fibers, the axes of the paired sheets are either parallel or antiparallel, whereas the oligomeric interfaces display a variety of sheet-to-sheet pairing angles, offering a structural explanation for the heterogeneity of amyloid oligomers.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Oxygen-Plasma-Induced Hetero-Interface NiFe2O4/NiMoO4 Catalyst for Enhanced Electrochemical Oxygen Evolution

The electrolysis of water to produce hydrogen is an effective method for solving the rapid consumption of fossil fuel resources and the problem of global warming. The key to its success is to design an oxygen evolution reaction (OER) electrocatalyst with efficient conversion and reliable stability. Interface engineering is one of the most effective approaches for adjusting local electronic configurations. Adding other metal elements is also an effective way to enrich active sites and improve catalytic activity. Herein, high-valence iron in a heterogeneous interface of NiFe 2 O 4 /NiMoO 4 composite was obtained through oxygen plasma to achieve excellent electrocatalytic activity and stability. In particular, 270 mV of overpotential is required to reach a current density of 50 mA cm -2 , and the overpotential required to reach 500 mA cm -2 is only 309 mV. The electron transfer effect for high-valence iron was determined by X-ray photoelectron spectroscopy (XPS). The fast and irreversible reconstruction and the true active species in the catalytic process were identified by in situ Raman, ex situ XPS, and ex situ transmission electron microscopy (TEM) measurements. This work provides a feasible design guideline to modify electronic structures, promote a metal to an active oxidation state, and thus develop an electrocatalyst with enhanced OER performance.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Formation of uranium nitride nanoparticles via mechanical alloying of uranium-molybdenum alloy fuels in gaseous nitrogen

Uranium-molybdenum (U-Mo) alloys show promise as a nuclear fuel system due to their high thermal conductivity and fuel loading capability. However, U-Mo systems are susceptible to irradiation induced swelling ultimately affecting the cladding via mechanical and chemical interactions. To address these shortcomings, this research investigated the formation of uranium mononitride (UN) nanoparticles within a 90 wt% U/10 wt% Mo (U-10Mo) matrix to act as a prospective defect sink for fission products at nanometric hetero-interfaces. To promote the formation of UN, U-10Mo powders were mechanically alloyed under a high purity nitrogen atmosphere. Variations of the milling process investigated included media size, duration of milling, and number of times the milling jar was re-aerated with nitrogen gas. Characterization of the fuel microstructure was completed using light element analysis, X-ray diffraction, scanning and transmission-electron microscopy, electron energy loss spectroscopy, and atom probe tomography. UN nanoparticles measuring 1–5 nm in radius were observed in the U-Mo matrix as early as 1 h into the mechanical alloying process. Milling time in excess of 10 h was found to lead to deleterious effects induced by the stainless-steel milling media.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2015

Structural properties 3,16-bis triisopropylsilylethynyl (pentacene) (TIPS-pentacene) thin films onto organic dielectric layer using slide coating method

3,16-bis triisopropylsilylethynyl (Pentacene) (TIPS-Pentacene) compactable interface property is important in order to have a good arrangement of molecular structure. Comparison for TIPS-Pentacene deposited between two different surface layers conducted. 0.1wt% TIPS-Pentacene diluted in chloroform were deposited onto poly(methylmeaclyrate) (PMMA) layered transparent substrates using slide coating method. X-ray diffraction (XRD) used to determine crystallinity of thin films. Series of (00l) diffraction peaks obtained with sharp first peaks (001) for TIPS-Pentacene deposited onto PMMA layer at 5.35° and separation of 16.3 Å. Morphology and surface roughness were carried out using scanning electron microscope (SEM) and surface profilemeter LS500, respectively.TIPS-Pentacene deposited onto PMMA layer formed needled-like-shape grains with 10.26 nm surface roughness. These properties were related as thin film formed and its surface roughness plays important role towards good mobility devices.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Developing a molecular picture of soil organic matter–mineral interactions by quantifying organo–mineral binding

Long residence times of soil organic matter have been attributed to reactive mineral surface sites that sorb organic species and cause inaccessibility due to isolation and chemical stabilization at the organic-mineral interface. Instrumentation for probing this interface is limited. As a result, much of the micron- and molecular-scale knowledge about organic-mineral interactions remains largely qualitative. We report the use of force spectroscopy to directly measure the binding between organic ligands with known chemical functionalities to soil minerals in aqueous environments. By systematically studying the role of organic functional group chemistry with model minerals, we demonstrate that the chemistry of both the organic ligand and mineral contribute to values of binding free energy and that changes in pH and ionic strength produce significant differences in binding energies. These direct measurements of molecular binding provide mechanistic insights into organo-mineral interactions, which could potentially inform land-carbon models that explicitly include mineral-bound C pools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Electrochemical Electron Transfer and Proton-Coupled Electron Transfer: Effects of Double Layer and Ionic Environment on Solvent Reorganization Energies

Electron transfer and proton coupled electron transfer (PCET) reactions at electrochemical interfaces play an essential role in a broad range of energy conversion processes. The reorganization energy, which is a measure of the free energy change associated with solute and solvent rearrangements, is a key quantity for calculating rate constants for these reactions. We present a computational method for including the effects of the double layer and ionic environment of the diffuse layer in calculations of electrochemical solvent reorganization energies. This approach incorporates an accurate electronic charge distribution of the solute within a molecular-shaped cavity in conjunction with a dielectric continuum treatment of the solvent, ions, and electrode using the integral equations formalism polarizable continuum model. The molecule-solvent boundary is treated explicitly, but the effects of the electrode-double layer and double layer-diffuse layer boundaries, as well as the effects of the ionic strength of the solvent, are included through an external Green’s function. The calculated total reorganization energies agree well with experimentally measured values for a series of electrochemical systems, and the effects of including both the double layer and ionic environment are found to be very small. This general approach was also extended to electrochemical PCET and produced total reorganization energies in close agreement with experimental values for two experimentally studied PCET systems. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center, funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.

Ghosh, Soumya↗