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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Fundamentals of Defect-Free III-V Growth on Oxide-Nanopatterned GaAs Substrates

This talk describes the fundamentals underlying defect-free growth of large-area III-V devices on oxide-nanopatterned GaAs substrates, and applies them to the growth of 24.8% efficient GaAs solar cells with a dislocation density less than 5 x 10^5 cm^-2. In this application the nanopatterned oxide layer serves as a mechanically-weak layer for substrate separation and reuse, but in other applications it could serve as an optical element to diffract or redirect light. This presentation focuses on how the topology and dimensions of the oxide mask must be controlled to avoid defect formation wherever the epilayer coalesces over a mask feature.

ENGINEERING,SOLAR ENERGY↗
DOE OSTI2025

In situ irradiation of spent nuclear fuels

To improve the economics of commercial nuclear reactors, nuclear vendors and utilities are seeking approval for increased burnup usage of the existing nuclear fleet. This is especially critical for meeting the clean energy initiative by the United States Government, Department of Energy (DOE). However, one of the key challenges the nuclear industry faces in this regard is that the regions exposed to high burnup and low temperatures exhibit a fine-grained microstructure with large bubbles known as high-burnup structure (HBS) [1]. The formation of HBS has been correlated to the diminished performance of the reactor, as well as fuel fragmentation and pulverization during transient and accidental conditions [2]. Therefore, it is paramount to understand the mechanisms for HBS formation along with its impact on the properties and performance of nuclear fuels. While existing programs, such as Nuclear Energy Advanced Modeling and Simulation (NEAMS) and Advanced Fuel Campaign (AFC) are focusing on evaluating the performance impact of HBS, the physical mechanisms contributing to HBS formation are still not fully understood. In addition, having predictive capabilities and sound understanding of the microstructural evolution of nuclear fuel is essential for accelerated development, qualification, and deployment of new nuclear materials and novel reactor designs for advanced nuclear reactors. There is a lack of consensus among researchers regarding the mechanisms leading to such restructuring observed in HBS. Grain subdivision due to polygonization versus recrystallization, continuous versus discrete recrystallization occurring in tandem or conjunction, etc., have been proposed and debated. In general, it is hypothesized that defect accumulation and dislocation interaction within the grains cause the realignment of dislocations into grain boundaries, leading to the new subgrain formation, which over time transforms into new grains. However, due to the lack of transient data, the importance of fission rate, irradiation, thermal, and stress history of the fuel on the restructuring could not be assessed. In situ microstructural evolution under various irradiation conditions is desired to bridge this gap. Alternatively, phase-field-based models have been developed to capture HBS formation via discrete recrystallization utilizing the classical nucleation approach [3–5]. However, in these models, the grain nucleation criteria are often defined based on empirical relations for burnup and fission gas density leading to dislocation density change. A mechanistic approach to capture the dislocation interaction with the microstructural features leading to grain subdivision is lacking.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Observation of formation and local structures of metal-organic layers via complementary electron microscopy techniques

Abstract Metal-organic layers (MOLs) are highly attractive for application in catalysis, separation, sensing and biomedicine, owing to their tunable framework structure. However, it is challenging to obtain comprehensive information about the formation and local structures of MOLs using standard electron microscopy methods due to serious damage under electron beam irradiation. Here, we investigate the growth processes and local structures of MOLs utilizing a combination of liquid-phase transmission electron microscopy, cryogenic electron microscopy and electron ptychography. Our results show a multistep formation process, where precursor clusters first form in solution, then they are complexed with ligands to form non-crystalline solids, followed by the arrangement of the cluster-ligand complex into crystalline sheets, with additional possible growth by the addition of clusters to surface edges. Moreover, high-resolution imaging allows us to identify missing clusters, dislocations, loop and flat surface terminations and ligand connectors in the MOLs. Our observations provide insights into controllable MOL crystal morphology, defect engineering, and surface modification, thus assisting novel MOL design and synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Towards a III-V Solar Cell with a Metamorphic Graded Buffer Directly Grown on V-Groove Si Substrates

V-groove Si substrates offer a promising route for the direct growth of III-V solar cells on low-cost, photovoltaic-grade Si. In this work, we develop a method for coalescing GaP nucleated on V-groove substrates into thin films suitable for the growth of III-V solar cells. We demonstrate the ability to suppress nucleation-related defects by modifying the V-groove substrate to cover the (0 0 1)-oriented Si V-groove tops with SiN x . A threading dislocation density (TDD) of 5 × 10 7 cm -2 was measured with electron channeling contrast imaging. Continuing work will focus on further reducing the TDD and the growth of a GaAs solar cell on a GaP on V-groove Si template.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2021

X-ray Nanoimaging of Crystal Defects in Single Grains of Solid-State Electrolyte Li 7–3x Al x La 3 Zr 2 O 12

All-solid-state lithium batteries promise significant improvements in energy density and safety over traditional liquid electrolyte batteries. The Al-doped Li 7 La 3 Zr 2 O 12 (LLZO) solid-state electrolyte shows excellent potential given its high ionic conductivity and good thermal, chemical, and electrochemical stability. Nevertheless, further improvements on electrochemical and mechanical properties of LLZO call for an in-depth understanding of its local microstructure. Here, we employ Bragg coherent diffractive imaging to investigate the atomic displacements inside single grains of LLZO with various Al-doping concentrations, resulting in cubic, tetragonal, and cubic-tetragonal mixed structures. We observe coexisting domains of different crystallographic orientations in the tetragonal structure. We further show that Al doping leads to crystal defects such as dislocations and phase boundaries in the mixed- and cubic-phase grain. This study addresses the effect of Al doping on the nanoscale structure within individual grains of LLZO, which is informative for the future development of solid-state batteries.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Inverted metamorphic GaInAs solar cell grown by dynamic hydride vapor phase epitaxy

We present an inverted metamorphic rear heterojunction ~1.0 eV GaInAs solar cell deposited by dynamic hydride vapor phase epitaxy (D-HVPE) with high growth rate. This device uses a Ga 1-x In x P compositionally graded buffer (CGB) to bridge the lattice constant gap between the GaAs substrate and the Ga0.71In0.29As emitter layer. High-resolution x-ray diffraction and transmission electron microscopy confirm that the Ga 0.71 In 0.29 As emitter is grown lattice-matched to the in-plane lattice constant of the CGB with minimal generation of defects at the GaInAs/GaInP interface. The device contains a threading dislocation density of 2.3 × 10 6 cm -2 , a level that enables high-performance minority carrier devices and is comparable to previously demonstrated GaInP CGBs grown by D-HVPE. The device exhibits an open-circuit voltage of 0.589 V under a one-sun AM1.5G illumination condition and a bandgap-voltage offset of 0.407 V, indicating metamorphic epitaxial performance nearly equal to state-of-the-art devices. We analyze the dark current of the device and determine that reducing recombination in the depletion region, which can be achieved by reducing the threading dislocation density and optimizing the device doping density, will improve the device performance. Furthermore, the CGB and device layers, comprising ~8 µm of thickness, are grown in under 10 min, highlighting the ability of D-HVPE to produce high-quality metamorphic devices of all types with the potential for dramatically higher throughput compared to present technology.

14 SOLAR ENERGY↗
DOE OSTI2021

23.4% monolithic epitaxial GaAsP/Si tandem solar cells and quantification of losses from threading dislocations

A 2-terminal, dual-junction, epitaxially integrated, GaAsP/Si tandem solar cell with an 3rd party certified efficiency of 23.4 % was fabricated via MOCVD growth on an ex-situ produced Si sub cell. The drastic efficiency improvement over the authors previous peer-reviewed demonstration of such a device architecture is examined. Critical advancements in top cell design to maximize short wavelength response were critical in enabling improved top cell response. An in-depth analysis of this champion tandem cell has identified key loss mechanisms which elucidate the pathway for further efficiency gains. First, voltage dependent collection efficiency in the GaAsP top cell is the primary cause of fill factor losses currently limiting efficiency. Analysis of spectrally resolved I–V measurements and analytical device modeling and indicate poor diffusion length due to elevated dislocation densities as the likely cause for the voltage dependent collection efficiency. Second, modeling for the GaAs 0.75 P 0.25 top cell, using experimental data at multiple dislocation densities, provides quantitative understanding of the current and voltage losses associated with threading dislocations providing a clear efficiency pathway with reduction in dislocation density. Finally, Si subcell modeling identifies the pathway for further Si subcell advances over the present, simplistic design, which has yet to employ the known benefits of rear surface texture or dielectric passivation.

14 SOLAR ENERGY↗
DOE OSTI2021

Computational design of passivants for CdTe grain boundaries

CdTe is the second most-widely deployed photovoltaic (PV) material due to its high efficiency and low manufacturing costs. Currently, polycrystalline CdTe (poly-CdTe) has a record efficiency of similar to 22%, which is still well below the theoretical limit (similar to 30%). Polycrystalline CdTe films that have incorporated Cl or Se show higher efficiency, possibly due to the segregation of these ions to the grain boundaries (GBs), where they may passivate the dangling bonds. However, the efficiency enhancement mechanisms of passivants in CdTe GBs, and the feasibility of employing alternative passivants, have not been well explored. Here, we present a systematic computational study of CdTe GBs with potential passivants, namely S, P, As, Se, and Sb on Te sites, and Na, Mg, Al, Sc, Cu, and Zn on Cd sites. Density functional theory (DFT) calculations were performed on GB dislocation core structures derived from scanning transmission electron microscopy (STEM) images of a model GB (bicrystal). We computed the segregation thermodynamics, electronic density of states, and charge variations near doped CdTe GBs. We find that segregation of impurities to GBs is thermodynamically favorable. For a Te-terminated core, Se, S, and P on Te sites effectively reduce midgap states. For both Cd-and Te-terminated dislocation cores, Sc and Al reduce midgap states when substituted for Cd atoms. Overall, the greatest improvement was achieved with co-doping, i.e. simultaneously substituting Te with Se and substituting Cd with Cu or Al. The elimination of midgap states is predicted to increase the photovoltaic efficiency of CdTe by reducing the recombination at grain boundaries.

14 SOLAR ENERGY↗
DOE OSTI2025

Space-time crystals from particle-like topological solitons

Time crystals are unexpected states of matter that spontaneously break time-translation symmetry either in a discrete or continuous manner. However, spatially mesoscale space-time crystals that break both space and time symmetries have not been reported. Here we report a continuous space-time crystal in a nematic liquid crystal driven by ambient-power, constant-intensity unstructured light. Our numerically constructed four-dimensional configurations exhibit good agreement with these experimental findings. Although meeting the established criteria to identify time-crystalline order, both experiments and computer simulations reveal a space-time crystallization phase formed by particle-like topological solitons. The robustness against temporal perturbations and spatiotemporal dislocations shows the stability and rigidity of the studied space-time crystals, which relates to their locally topological nature and many-body interactions between emergent spontaneously twisted, particle-like solitonic building blocks. Their potential technological utility includes optical devices, photonic space-time crystal generators, telecommunications and anti-counterfeiting designs, among others.

Liquid crystals↗
DOE OSTI2023

Mechanisms for high creep resistance in alumina forming austenitic (AFA) alloys

Castable alumina forming austenitic (AFA) alloys have demonstrated superior creep life and oxidation resistance at temperatures exceeding 800⁰C. Despite the success in the applicability of these alloys in extreme environments, there is a limited understanding of the deformation modes and the influence of each alloying element guiding the alloy design strategies that could further enhance the creep strength of these AFA alloys, particularly at temperatures at and above 900⁰C. In this study, we reveal the mechanism underpinning the superior creep performance of castable AFA alloys that involves suppressing primary carbide formation through minor compositional modification. This approach results in a three-fold increase in creep strength at 900⁰C and 50 MPa. Here, by employing integrated characterization techniques, we analyzed the microstructures of two AFA alloys, both before and after the creep process. We discovered that the suppression of primary carbides permits the in-situ clustering of now-available interstitial elements such as C, Si, and O during high-temperature creep. This improved solid solution strengthening and reduced stacking fault energy of the alloy. Moreover, it also enabled controlled secondary carbide formation during testing, further improving the creep resistance. These findings underline the important interplay between alloy composition, microstructure, and creep properties, and offer a promising design strategy for developing economical high-temperature Fe-based alloys suitable for advanced applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The effect of microstructure on the relationship between grain boundary sliding and slip transmission in high purity aluminum

The relationship between grain boundary sliding (GBS) and slip transmission is investigated experimentally at grain boundaries in 99.99% aluminum with a through-thickness, coarse grained microstructure deformed in tension at 190 °C. Using scanning electron microscope enabled digital image correlation (SEM-DIC) and electron backscatter diffraction (EBSD), high resolution strain fields and microstructural information were measured to examine the influence of microstructural neighborhoods on interactions between GBS and slip transmission and strain localization. Several distinct cases are presented that highlight important microstructural factors that govern deformation near grain boundaries. The findings include (1) direct transmission and GBS were anti-compatible and facilitated by opposing boundary types (low misorientation and high energy grain boundaries respectively); (2) increased GBS activity was correlated with decreased indirect transmission behavior; (3) GBS accommodation at triple junctions was enabled by intragranular plasticity; and (4) the local intragranular plastic strain discontinuity between grains determined the magnitude of GBS gradients. Finally, this work provides insight into the nature of these mechanisms and can be used to identify strain transfer criteria that can lead to improved GBS-sensitive crystal plasticity models.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hydrogen embrittlement of additively manufactured austenitic stainless steel 316 L

Additive manufacturing (AM) is a promising means of production of austenitic stainless steel (SS) parts for hydrogen service. The hydrogen embrittlement resistance of SS 316 L parts manufactured by powder-bed-fed selective laser melting (SLM) and directed energy deposition (DED) was examined using slow strain rate tensile testing. The influence of the hierarchical AM microstructures on mechanical response, microstructural evolution, and void formation were analyzed using multiscale electron microscopy. Furthermore, the presence of hydrogen reduced ductility in as-built DED materials, but did not significantly influence the response in as-built SLM material or heat-treated materials. Microstructural features driving these different responses are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Crystal Plasticity Simulation of Magnesium and Its Alloys: A Review of Recent Advances

Slip and extension twinning are the dominant deformation mechanisms in Magnesium (Mg) and its alloys. Crystal plasticity is a powerful tool to study these deformation mechanisms. Different schemes have incorporated crystal plasticity models to capture different properties, which vary from the simple homogenization Taylor model to the full-scale crystal plasticity finite element model. In the current study, a review of works available in the literature that addresses different properties of Mg and its alloys using crystal plasticity modes is presented. In addition to slip and twinning, detwinning is another deformation mechanism that is activated in Mg and its alloys. The different models that capture detwinning will also be addressed here. Finally, the recent experimental frameworks, such as in-situ neutron diffraction, 3D high energy synchrotron X-ray techniques, and digital image correlation under scanning electron microscopy (SEM-DIC), which are incorporated along crystal plasticity models to investigate the properties of Mg and its alloys, are addressed. Future research directions towards improving the deformation response of Mg and its alloys are identified, which can lead to increased deployment of the lightest structural metal in engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deformation Mechanism Transition in Additively Manufactured Compositionally Graded Fe-Base Alloys

Microstructure-dependent deformation and fracture behavior was investigated for an additively manufactured compositionally graded alloy (CGA) printed using the laser-directed energy deposition (L-DED) method to explore an alternative approach for dissimilar metal joints in nuclear energy systems. The electron backscatter diffraction (EBSD) maps from scanning electron microscopy (SEM) display a clear microstructural transition with decreasing austenite-forming elements (Ni and Mn), from an austenite (γ) dominant structure, to a complex composite structure containing ferrite (α), martensite (α') and retained austenite, and then to a fully ferritic structure. EBSD data were recorded in situ during tensile testing in SEM, and the evolution of the deformation mechanism and microstructure was characterized using Kikuchi diffraction pattern analysis. Complementary analysis for high-resolution features was also performed using scanning transmission electron microscopy (STEM). The Ni/Mn-rich austenite-dominant microstructures showed a complex deformation mechanism of two-step martensitic transformation (γ→ε→α'), whereas the minor austenite phase retained in the ferrite and/or martensite matrix showed a single transformation route (γ→α'). Ordinary dislocation glide and twinning via partial dislocation glide were observed in the austenite deformation. Meanwhile, the ferrite and martensite grains deformed mainly by ordinary dislocation slips and grain rotation. Furthermore, static tensile fracture was also highly dependent on local composition and phase constituents.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Electron beam irradiation effects on bulk metals: a comparative study of polycrystalline versus single-crystalline structures

This study investigates the effects of electron beam (e-beam) irradiation on the mechanical and structural properties of eight bulk metallic samples, comprising both polycrystalline (PC) and single-crystalline (SC) forms of Ni, Cr, V, and Ti. These metals were evaluated as potential candidates for beam exit windows in high-power (MW-class) particle accelerators. The primary objective is to identify metals capable of withstanding the conditions of high-power/MW-class e-beam accelerators and serve effectively as exit windows. Selection criteria were based on each metal’s intrinsic properties, power dissipation capability, and irradiation-induced changes in mechanical behavior, including hardness, elastic modulus, and defect density. Comprehensive characterization was conducted using field-emission scanning electron microscopy (FESEM), atomic force microscopy (AFM), scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM–EDS), X-ray diffraction (XRD), high-resolution transmission electron microscopy (HRTEM), selected area electron diffraction (SAED), and nanoindentation, performed both before and after exposure to a ~¿66 kGy dose from a 10 MeV e-beam accelerator. Results revealed that e-beam irradiation induced hardening in PC Ni, whereas PC Ti, commonly used in beam exit windows, exhibited softening. The observed softening in PC Ti is attributed to grain coarsening, elongation, and the formation of twins and twin boundaries, in contrast to the smaller, compressed grains in the pristine (Pr) PC Ti samples, consistent with the Hall–Petch relationship. The stresses due to twinning are small and insignificant in influencing the overall hardening of the PC Ti irradiated sample when compared to the stresses due to the dislocation density. Conversely, SC Ti samples exhibited irradiation-induced hardening. The SC Ti irradiated samples developed additional irradiation-induced modifications in crystallographic texture of (100), (101), (110), (200), (112), (004), and (211) as evidenced from the XRD results, which could probably explain the hardening effect that is caused by irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interpreting experimental measurements of helium bubbles using stochastic cluster dynamics models of heterogeneous nucleation and growth in irradiated ferritic alloys

Among a number of other advantageous features, ferritic/martensitic steels are being considered as fusion reactor structural materials due to their low intrinsic swelling under irradiation. However, under high-energy neutron irradiation, He produced through (n, α) reactions stabilizes vacancy clusters, which then act as seeds for bubble formation and growth, negating the intrinsic swelling resistance of these alloys. Standard models of irradiation damage accumulation and microstructural evolution consider homogeneous nucleation as the basis for bubble formation and growth. However, this generally does not explain the large bubble densities and sizes observed experimentally under a number of different conditions. Here, we propose a more realistic physical model of bubble nucleation, formation, and growth designed to capture recent experimental measurements of He-bubble formation and evolution during co-implantation of He and Fe ions in model ferritic alloys. We find that experimental results are explained only when the following three features are considered simultaneously: (i) heterogeneous nucleation of He-vacancy bubbles at defect sinks (e.g., dislocations, grain boundaries, and second-phase precipitates), (ii) nucleation and growth of bubbles via the ‘trap mutation’ mechanism (i.e., spontaneous production of Frenkel pairs due to absorption of He atoms), and (iii) transition from a growth-limited, He-stabilized bubble regime to a ‘runaway’ void-type growth scenario. The model is implemented into a stochastic cluster dynamics framework that takes advantage of cluster size grouping methods to accelerate the simulations, allowing us to reach 10 dpa of simulated irradiated dose, and to capture cluster sizes in excess of 20 nm. Further, a careful extrapolation exercise conducted assuming classical nucleation theory leads to excellent agreement with the experimental measurements at 50 dpa of irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Metamorphic Epitaxy Solutions for Thermophotovoltaic and Laser Power Conversion Applications

Metamorphic GaInAs enables photovoltaic devices optimized for a wide range of bandgaps between 0.35 and 1.41 eV. We have developed compositionally graded buffers made of GaInP and AlGaInAs to enable growth of these devices on GaAs substrates with low dislocation densities and high performance. We present results for devices grown on both graded buffer materials with device bandgaps in the range 0.58-1.41 eV and compare the benefits and drawbacks of each material system. These results enable high performance for applications such as thermophotovoltaics and optical power transmission using high power lasers.

III-V↗
DOE OSTI2026

Use of friction stir processing to synthesize nanocrystalline, grain boundary segregating Fe-Ti alloys

Grain boundary segregating alloys, a class of alloys designed such that nanocrystalline grain sizes are thermodynamically stabilized by the presence of high segregation energy solutes at the grain boundaries, are typically produced through geometrically limited processing techniques such as equal channel angular extrusion or thin film sputtering. Here, this study explores the use of friction stir processing (FSP) as a novel means of studying and producing these alloys using a test system of Fe-6at%Ti. Spot FSPs with a range of processing parameter sets were produced on bulk, coarse grained bars of material and optimal parameters were identified. Microscopy identified a range of processed materials which achieved nanocrystalline grains on the order of 100 nm, delineating a critical window of processing parameters which limit heat input while inducing sufficient plastic deformation for grain refinement. The finest grained nanocrystalline Fe-Ti achieved a hardness of 7.68 GPa, a significant increase in hardness over pure Fe with a similar microstructure due to increased dislocation density from FSP as well as several strengthening mechanisms produced through the presence and segregation of Ti. These results demonstrated the feasibility of using FSP to produce nanocrystalline grain boundary segregating alloys.

Fe alloys↗