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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Characterization of fluidized bed chemical vapor deposition ZrC coatings on PyC/YSZ kernels deposited under differing conditions

In this study, coated fuel particle architectures with ZrC coatings are candidate fuels for advanced power reactors and space nuclear propulsion (SNP) concepts. Owing to its relevance to SNP, the composition, microstructure, and mechanical properties of eight ZrC coatings prepared by fluidized bed chemical vapor deposition were evaluated. Evaluation by SEM and EBSD showed that all grains were columnar. Across the various examined samples, minor axis diameters varied between 0.3 and 1.1 μm, and major axis diameters varied between 0.4 and 2.3 μm. Major and minor diameters increased with thickness particularly at higher deposition temperatures in which the major grain axis (from an ellipse fit to the grain shape) increased by 2.5 μm over the entire coating. Coatings with higher reactive gas flows and Zr/C concentrations closer to 1 were observed to contain nanocrystalline graphite deposits. Reactive gas flow doubling led to increases in coating thickness from around 10–15 μm to around 22–27 μm.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Investigation of interfacial structures for hybrid manufacturing

Hybrid manufacturing is a combination of additive and subtractive manufacturing in a single machine. Typically, planar substrate substrates are used for deposition and do not correspond to scenarios encountered in repair applications where the substrate can often be non-planar. Hybrid manufacturing opens the possibility for repairs by leveraging the five-axis mill to prepare the substrate for deposition. However, as the substrate geometry changes, so does the associated heat transfer during deposition and subsequent microstructures. This paper focuses on understanding the changes in microstructure and material properties with changing substrate geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A lightweight Fe–Mn–Al–C austenitic steel with ultra-high strength and ductility fabricated via laser powder bed fusion

Lightweight Fe–Mn–Al–C steels have become a topic of significant interest for the defense and automotive industries. These alloys can maintain high strength and ductility while also reducing weight in structural applications. Conventionally processed Fe–Mn–Al–C austenitic steels with high Al content (~9 wt%) demonstrate greater than 1.5 GPa strength with 35% elongation. Several recent studies have demonstrated success in fabricating steel parts using laser powder bed fusion (L-PBF) additive manufacturing (AM), which can generate near-net-shape components with complex geometries and is capable of local microstructural control. However, studies on L-PBF processing of Fe–Mn–Al–C alloys have focused on low Al content (<5 wt%) compositional regimes representing alloys that undergo transformation-induced plasticity (TRIP) and twinning-induced plasticity (TWIP). Here, in this study, we present the effects of L-PBF processing on the microstructure and mechanical properties of an Fe–30Mn–9Al–1Si-0.5Mo-0.9C austenitic steel. A process optimization framework is employed to determine an ideal L-PBF processing space that will result in >99% density parts. Implementing this framework resulted in near-fully dense specimens fabricated over a broad range of process parameters. Additionally, two bi-directional scan rotation strategies (90° and 67°) were applied to understand their effects on texture and anisotropy in this material. As-printed specimens displayed considerable work-hardening characteristics with average strengths of up to 1.3 GPa and 36% elongation in the build direction. However, solidification microcracks oriented in the build direction resulted in anisotropy in tensile strength and ductility resulting in average strengths of 1.1 GPa and 20% elongation perpendicular to the build direction. The successful L-PBF fabrication of Fe–30Mn–9Al–1Si-0.5Mo-0.9C presented here is expected to open new avenues for weight reduction in structural applications with a high degree of control over part topology.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Degradation of a Cr-Mo steel by carbide precipitation over long-term service

Microstructure of the 40-year service-exposed 1Cr-0.5Mo steel extracted from pressure vessels through the boat sampling technique was characterized using x-ray diffraction, field-emission scanning electron microscopy, energy dispersive spectrometry, electron backscatter diffraction, focused ion beam, and transmission electron microscopy. The microstructure degradation during long-term service was identified. Statistical crystal plastic ity models were developed to correlate the microstructure and mechanical properties quantitatively. The steel is found significantly strengthened but slightly embrittled. Nanoscale Mo 2 C carbides have nucleated within the ferrite matrix over the long-term service, resulting in significant strengthening of the matrix. The coarser grain boundary Cr 23 C 6 carbides, on the other hand, act as the damage accumulation sites and lead to the degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Synthesis, microstructure and micro-mechanical characterization of metal (Nb, Ti) – MAX phase (Ti 2 AlC) nanolaminates

We utilize elevated temperature physical vapor deposition (PVD) techniques to design metal/MAX multilayered nanocomposite thin films with alternating nanoscale metallic (Nb, Ti) and MAX phase (Ti 2 AlC) layer thicknesses. These metal/MAX nanolaminate architectures attempt to exploit a unique hierarchical topology – as interfaces between the layers are expected to be in direct competition with the internal interfaces within the MAX layers, to drive their tunable macroscopic mechanical behavior. Two metal/MAX nanolaminates – Nb/Ti 2 AlC and Ti/Ti 2 AlC – were deposited. The Nb/Ti 2 AlC metal/MAX system showed highly diffused layer interfaces with distinct Ti – rich and Nb–Al – rich layers, with the presence of MAX phase alongside TiC and other Ti–Al and Nb–Al intermetallic phases. The Nb/Ti 2 AlC system possessed a layered architecture, though the MAX phases were not found to be continuously present in each alternating layer. The second Ti/Ti 2 AlC system showed a non-lamellar nanocomposite microstructure and the formation of mixed Ti n+1 AlC n phases (a mix of n = 1, 2), and no indication of layering. Diffusion occurring between the metal/MAX layers in both cases, likely due to the elevated temperatures during the deposition process, is speculated as the likely cause of these resultant microstructures. The mechanical properties of both systems were evaluated using micromechanical (nanoindentation and micro-pillar compression) techniques, which demonstrated high strengths for both systems (Nb system: yield and instability strengths of 4.88 ± 0.1 GPa and 5.57 ± 0.03 GPa, Ti system: yield and instability strength of 5.61 ± 0.28 GPa and 6.21 ± 0.25 GPa). In conclusion, this work highlights the promising mechanical properties of metal/MAX multilayered depositions and summarizes the challenges in PVD synthesis of metal/MAX multilayered nanolaminates.

MAX phase↗
DOE OSTI2025

A combined experimental and machine learning exploration of Ti 2-x Zr x MnCrFeNi high entropy Laves hydrides

A series of high entropy AB 2 -type Ti 2-x Zr x MnCrFeNi alloys (x = 0.6, 0.7, 0.8, 0.9, 1.0, 1.1 and 1.2) were synthesized to investigate their potential for hydrogen storage and chemical compression. The influence of the Ti/Zr ratio was explored in terms of structural, microstructural and thermodynamic properties. The storage capacity together with the reaction enthalpy and entropy changes of the synthesized high entropy alloys were compared to predictions from Machine Learning (ML) to investigate changes in these properties across the explored composition space. The results revealed that a decreasing Zr content consistently lowered the hydride formation enthalpy and increased the plateau pressure from 8 to >90 bar H 2 at 25 °C, in good agreement with ML predictions. Selected compositions (x = 1.0 and 1.2) demonstrated reversible hydrogen storage capability over 150 cycles, with capacities of 1.34–1.40 wt % H 2 and remarkable reaction kinetics (<4 min) at ambient temperature. These experimental and computational findings highlight the potential of this Laves-HEA system as tuneable, stable, and cost-effective materials suitable for long-term operations in stationary hydrogen storage and compression applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hydrophilic and Apolar Hydration in Densely Grafted Cationic Brushes and Counterions with Large Mobilities

We employ all-atom molecular dynamics (MD) simulation framework to unravel water microstructure and ion properties for cationic [Poly(2-(methacryloyloxy)ethyl trimethylammonium chloride] (PMETAC) brushes with chloride ions as counterions. First, we identify locally separate water domains (or first hydration shells) each around the {N(CH 3 ) 3 } + and the C=O functional groups of the PMETAC chain and one around the Cl - ion. These first hydration shells around the respective moieties overlap and the extent of the overlap depends on the nature of the species triggering it. Second, despite the overlap, the water molecules in these domains demonstrate disparate properties dictated by the properties of the atoms/groups around which they are located. For example, the presence of the methyl groups make the {N(CH 3 ) 3 } + group trigger apolar hydration as evidenced by the corresponding orientation of the dipole of the water molecules around the {N(CH 3 ) 3 } + moiety. These water molecules around the N(CH 3 ) 3 } + group also have enhanced tetrahedrality as compared to the water molecules constituting the hydration layer around the C=O group and the Cl - counterion. Our simulations also identify that there is an intervening water layer between the Cl - ion and {N(CH 3 ) 3 } + group: this layer prevents the Cl - ion from coming very close to the {N(CH 3 ) 3 } + group. As a consequence, there is a significantly large mobility of the Cl - ions inside the PMETAC brush layer. Furthermore, the C=O group of the PE chain, due to the partial negative charge on the oxygen atom and the specific structure of the PMETAC brush system, demonstrates strongly hydrophilic behavior and enforces a specific dipole response of water molecules analogous to that experienced by water around anionic species of high charge density. As a result, our findings confirm that PMETAC brushes undergo hydrophilic hydration at one site, apolar hydration at another site, and ensures large mobility of the supported Cl- counterions.

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

Phenolic Resin Derived Hard Carbon Anode for Sodium-Ion Batteries: A Review

Sodium-ion batteries are complementary to lithium-ion batteries for grid-scale energy storage applications due to lower cost, safety, and potential for sustainable supply chains. The past decade has witnessed enormous research efforts in developing hard carbon anode materials for sodium-ion batteries. Phenolic resins have received significant attention as hard carbon precursors due to their high carbon yield, highly cross-linked structure, low cost, mature technology, and excellent electrochemical performance of corresponding hard carbon anode. This Review exclusively highlights the state-of-the-art preparation of hard carbon from phenolic resins, and the electrochemical performance in sodium-ion batteries. Cross-linked resins are prepared from three phenolic monomers (phenol, resorcinol, and phloroglucinol) to produce hard carbon. The effects of carbonization temperature on the microstructure, and electrochemical properties of hard carbon have been summarized here. Hard carbon formation, and sodium storage mechanisms have been briefly outlined. Finally, this Review provides an industrial perspective on hard carbon production at scale.

aromatic compounds↗
DOE OSTI2021

Differential programming enabled functional imaging with Lorentz transmission electron microscopy

Abstract Lorentz transmission electron microscopy is an advanced characterization technique that enables the simultaneous imaging of both the microstructure and functional properties of materials. Information such as magnetization and electric potentials is carried by the phase of the electron wave, and is lost during image acquisition. Various methods have been proposed to retrieve the phase of the electron wavefunction using intensities of the acquired images, most of which work only in the small defocus limit. Imaging at strong defoci not only carries more quantitative phase information, but is essential to the study of weak magnetic and electrostatic fields at the nanoscale. In this work we develop a method based on differentiable programming to solve the inverse problem of phase retrieval. We show that our method maintains a high spatial resolution and robustness against noise even at the upper defocus limit of the microscope. More importantly, our proposed method can go beyond recovering just the phase information. We demonstrate this by retrieving the electron-optical parameters of the contrast transfer function alongside the electron exit wavefunction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Unconventional short-range structural fluctuations in cuprate superconductors

Abstract The interplay between structural and electronic degrees of freedom in complex materials is the subject of extensive debate in physics and materials science. Particularly interesting questions pertain to the nature and extent of pre-transitional short-range order in diverse systems ranging from shape-memory alloys to unconventional superconductors, and how this microstructure affects macroscopic properties. Here we use neutron and X-ray diffuse scattering to uncover universal structural fluctuations in La 2-x Sr x CuO 4 and Tl 2 Ba 2 CuO 6+δ , two cuprate superconductors with distinct point disorder effects and with optimal superconducting transition temperatures that differ by more than a factor of two. The fluctuations are present in wide doping and temperature ranges, including compositions that maintain high average structural symmetry, and they exhibit unusual, yet simple scaling behaviour. The scaling regime is robust and universal, similar to the well-known critical fluctuations close to second-order phase transitions, but with a distinctly different physical origin. We relate this behaviour to pre-transitional phenomena in a broad class of systems with structural and magnetic transitions, and propose an explanation based on rare structural fluctuations caused by intrinsic nanoscale inhomogeneity. We also uncover parallels with superconducting fluctuations, which indicates that the underlying inhomogeneity plays an important role in cuprate physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Formation and dissociation of shear-induced high-energy dislocations: insight from molecular dynamics simulations

Solid-phase processing (SPP) allows one to create complex microstructures, not achievable via thermal processing alone. The resulting structures exhibit a rich palette of defects, both thermal and non-thermal, including defect substructures, such as dislocation networks. It is essential to understand the mechanisms of deformation and defect structure formation to guide SPP towards achieving desired microstructures and material properties. In this study, large-scale molecular dynamics simulations are used to investigate the effects of inhomogeneous strain distribution, that mimics deformation conditions of tribological tests, on the evolution of defects under severe shear deformation in polycrystalline Al. Analysis of defect nucleation and reaction pathways reveals that strong geometric constraints suppress the nucleation and slide of low energy dislocation 1/2$\langle110\rangle${111} but promote the nucleation and slide of high energy dislocations, such as [$1\bar1$0] (001) and 1/2 [$1\bar1$$\bar2$]($1\bar1$1). Further, a rough contact surface, characteristic to tribological tests, imposes an inhomogeneous stress field leading to inhomogeneous defect substructures due to location-dependent activation of slip systems. The results suggest that high-energy dislocations can dominate the evolution of grain structures in highly constrained environments, which should be considered in modeling plastic deformation and grain refinement during SPP.

42 ENGINEERING↗
DOE OSTI2024

Tracking copper nanofiller evolution in polysiloxane during processing into SiOC ceramic

Polymer-derived ceramics (PDCs) remain at the forefront of research for a variety of applications including ultra-high-temperature ceramics, energy storage and functional coatings. Despite their wide use, questions remain about the complex structural transition from polymer to ceramic and how local structure influences the final microstructure and resulting properties. This is further complicated when nanofillers are introduced to tailor structural and functional properties, as nanoparticle surfaces can interact with the matrix and influence the resulting structure. The inclusion of crystalline nanofiller produces a mixed crystalline–amorphous composite, which poses characterization challenges. With this study, we aim to address these challenges with a local-scale structural study that probes changes in a polysiloxane matrix with incorporated copper nanofiller. Composites were processed at three unique temperatures to capture mixing, pyrolysis and initial crystallization stages for the pre-ceramic polymer. We observed the evolution of the nanofiller with electron microscopy and applied synchrotron X-ray diffraction with differential pair distribution function (d-PDF) analysis to monitor changes in the matrix's local structure and interactions with the nanofiller. The application of the d-PDF to PDC materials is novel and informs future studies to understand interfacial interactions between nanofiller and matrix throughout PDC processing.

Chemistry↗
DOE OSTI2023

Origin of age softening in the refractory high-entropy alloys

Refractory high-entropy alloys (RHEAs) are emerging materials with potential for use under extreme conditions. As a newly developed material system, a comprehensive understanding of their long-term stability under potential service temperatures remains to be established. This study examined a titanium-vanadium-niobium-tantalum alloy, a promising RHEA known for its superior high-temperature strength and room-temperature ductility. Using a combination of advanced analytical microscopies, Calculation of Phase Diagrams (CALPHAD) software, and nanoindentation, we investigated the evolution of its microstructure and mechanical properties upon aging at 700°C. Trace interstitials such as oxygen and nitrogen, initially contributing to solid solution strengthening, promote phase segregation during thermal aging. As a result of the depletion of solute interstitials within the metal matrix, a progressive softening is observed in the alloy as a function of aging time. This study, therefore, underscores the need for a better control of impurities in future development and application of RHEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The mechanical response of micron-sized molecular crystals

Abstract Microstructures and corresponding properties of compacted powders ultimately depend on the mechanical response of individual particles. In principle, computational simulations can predict the results of powder compaction processes, but the selection of appropriate models for both particle–particle interactions and particle deformations across all relevant length scales remain nontrivial tasks, especially in material systems lacking detailed mechanical property information. The work presented here addresses these issues by conducting uniaxial compressions in situ inside of a scanning electron microscope to characterize the mechanical response of individual micron-sized particles of a molecular crystal, hexanitrohexaazaisowurtzitane (CL-20). This experimental approach enabled the collection of quantitative force and displacement data alongside simultaneous imaging to capture morphology changes. The results reveal information about elastic deformation, yield, plastic deformation, creep, and fracture phenomena. Accordingly, this work demonstrates a generalizable approach for assessing the mechanical response of individual micron-sized molecular crystal particles and utilizing those responses in particle-level models. Graphic abstract

36 MATERIALS SCIENCE↗
DOE OSTI2025

AdditiveFOAM: A Continuum Multiphysics Code for Additive Manufacturing

AdditiveFOAM is a computational framework that simulates transport phenomena in Additive Manufacturing (AM) processes. It is built on OpenFOAM (Weller et al., 1998), the leading free, open-source software package for computational fluid dynamics (CFD). OpenFOAM offers an extensible platform for solving complex multiphysics problems using state-of-the-art finite volume methods. AdditiveFOAM leverages these capabilities to develop specialized tools aimed at addressing challenges in AM processing. Metal additive manufacturing, also known as metal 3D printing, is an advanced manufacturing technique that creates physical parts from a three-dimensional (3D) digital model by melting metal powder or wire feedstock. A significant area of research in metal AM focuses on process planning to mitigate anomalous features during printing that are deleterious to part performance (e.g., porosity and cracking), as well as controlling localized microstructure and material properties. Given the high costs and substantial time requirements associated with experimental methods for qualifying new materials and processes, there is a compelling incentive for researchers to utilize advanced computational simulations. In this context, AdditiveFOAM offers a simulation framework to better understand undesirable features in printing, thereby enhancing process planning and reducing the reliance on labor-intensive experimental campaigns.

Coleman, John [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2020

Synthesis and Flash Sintering of (Hf1-xZrx)B2 Solid Solution Fine Powders

Fine powders of (Hf1-xZrx)B2 solid solution were synthesized by two methods. In the first one, solution-based processing of HfCl4, ZrCl4, sucrose and H3BO3 was carried out followed by heat treatment (e.g., at 1500 °C for 1 h) in Argon to achieve the carbothermal reduction (CTR) reaction to form the boride solid solution. In the second one, called boron hydride reduction (BHR) method, HfCl4, ZrCl4 and NaBH4 were directly mixed in a glove box followed by heat treatment in Argon at elevated temperatures from 700 to 1500 °C. In addition, the powders synthesized via both methods were flash sintered without sample preheating in a homemade setup. The synthesized powders as well as the flash sintered bulk ceramics were characterized using different techniques including XRD, SEM, EDS, TEM, TGA-DSC, and Vickers hardness test to reveal the inter-relationships between starting materials composition, processing conditions, and the resulting materials microstructure and physical/chemical properties.

Belisario, Jose↗
DOE OSTI2021

Solid-State Joining of Magnesium Sheet to High-Strength Steel

Increasing the use of lightweight materials and implementing enabling manufacturing technologies are the two primary paths toward automotive weight reduction. In many situations, the ability to substitute light weight material requires a need to attach and join light weight material to existing steel substructures requiring dissimilar joining technologies. Dissimilar joining methods currently available in cost range for high volume automotive manufacturing face multiple challenges. The problem is exacerbated in the case of Magnesium alloy to steel joints because of their highly dissimilar nature and lack of mutual miscibility. Additionally, Magnesium’s poor room temperature ductility complicates the use of point fastening technologies. Two emerging solid-state joining technologies Friction Stir assisted Scribe welding (FaST) and Ultrasonic Welding (USW) that employ large amount of plastic deformation at the interface were used to investigate, develop, and understand dissimilar joints between Magnesium Alloy to DP590 Steel. Various process responses including interface temperatures, process forces, strain fields were captured during the development of the welding process. Variety of welded samples were tested and characterized to understand the relationship between welding conditions and joints microstructure and mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Impact of Coating Defects on Performance of Coated Zirconium Cladding

Research on accident tolerant fuels (ATF) has started after the Fukushima accident [1–3]. While efforts have been expended on both fuel and cladding ATF concepts, the bulk of work has been devoted to improved cladding. The overarching goal of these approaches is to extend the coping time available during a severe accident before any event would result in release of radioactivity to the public. The most basic ATF cladding concept is obtained by applying a thin coating of highly corrosion-resistant material on the surface of a licensed zirconium cladding alloy. This thin coating is intended to not interfere with the neutronic or mechanical performance of the base cladding under normal operating conditions. Different coating materials, thicknesses, coating processes, process parameters, and testing methods have an impact on the microstructure and mechanical properties and therefore on the results of the applied investigation methods. These challenges have motivated an initial focus on demonstrating that the presence of coatings do not perturb the critical performance benchmarks of uncoated material. Ongoing lead test assembly irradiations of coated zirconium concepts in commercial reactions is intended to establish baseline performance in this regard in the coming years.

36 MATERIALS SCIENCE↗