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At least 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Computational Design of Alloys for Energy Technologies

Advanced materials that maintain their mechanical performance under elevated temperatures, corrosive environments, and a range of static and evolving stresses are needed to improve the efficiency and reduce the environmental impact of a wide spectrum of energy technologies. For instance, cost-efficient alloys that can withstand high temperatures (e.g., 700 °C) have a critical role in improving the efficiency and economics of power generation to support decarbonization of the energy sector; such is true of both the nuclear and fossil energy sectors. Considering both the threats of the energy crisis, namely soaring costs of greenhouse gas emission-producing energy and climate change, it is essential to increase the pace of material discovery and enable rapid paths for material qualification to advance clean energy technologies. Conventionally, alloy development has followed a slow Edisonian process that uses repeated cycles of making, characterizing, and modifying to arrive at optimum composition and processing conditions to achieve the desired component performance. This optimization is followed by the necessary stepwise materials qualification. Furthermore, the increasing adoption of sound data management and physics-informed machine learning represents the next step in the acceleration of materials design and development. In the integrated computational materials engineering (ICME) approach, computational modeling and simulation data from different length and time scales can be combined with complex microstructural details from multimodal experimental characterization and selective property testing to close the design loop for rapid alloy development.

Computational Design Of Materials↗
DOE OSTI2022

Repurposing the θ (Al 2 Cu) phase to simultaneously increase the strength and ductility of an additively manufactured Al–Cu alloy

The Al–Cu–Mn–Zr (ACMZ) cast family of alloys offers unique properties and value propositions for higher strength, higher temperature lightweight components of future vehicles. Earlier research has demonstrated trade-offs in the selection of the alloy chemistry in which an increase in Cu content from 6 up to 9 wt% improves hot tear resistance but lowers ductility. However, a recent study has demonstrated that higher-Cu (9Cu) ACMZ fabricated with laser powder bed fusion additive manufacturing (AM) results in an increase in both ductility and strength when compared to as-aged microstructure of cast 9Cu alloys. The mechanisms of differing mechanical performance of the cast and AM ACMZ alloys are elucidated in the current paper through the utilization of in situ high energy x-ray diffraction (HEXRD) tensile testing wherein lattice strains of different phases are calculated and correlated to their stresses. The ACMZ alloys consisted of theta (θ) and theta prime (θ') phases (both Al 2 Cu in nominal composition) within an aluminum matrix. The larger micron-size θ phase which decorated the grain boundaries in 9Cu ACMZ cast alloys recorded small lattice strains, while the submicron, homogeneously distributed θ phase in the 9Cu ACMZ AM alloy recorded considerably higher lattice strains. The maximum stress reached in the θ phase for the cast 9Cu alloy was found to be ~280 MPa, which was lower than the AM 9Cu alloy which registered a maximum stress of ~1.4 GPa. These measurements indicate that delayed fracture of the finer intermetallic phases simultaneously improves the ductility and strength of AM 9Cu alloy relative to the cast 9Cu alloy, which exhibits early fracture of the larger intermetallic particles.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydroxyapatite/TiO 2 Nanomaterial with Defined Microstructural and Good Antimicrobial Properties

Due to the growing number of people infected with the new coronavirus globally, which weakens immunity, there has been an increase in bacterial infections. Hence, knowledge about simple and low-cost synthesis methods of materials with good structural and antimicrobial properties is of great importance. A material obtained through the combination of a nanoscale hydroxyapatite material (with good biocompatibility) and titanium dioxide (with good degradation properties of organic molecules) can absorb and decompose bacteria. In this investigation, three different synthesis routes used to prepare hydroxyapatite/titanium dioxide nanomaterials are examined. The morphology and semiquantitative chemical composition are characterized by scanning electron microscopy with energy dispersive X-ray analysis (SEM-EDX). The obtained materials’ phase and structural characterization are determined using the X-ray powder diffraction method (XRD). The crystallite sizes of the obtained materials are in the range of 8 nm to 15 nm. Based on XRD peak positions, the hexagonal hydroxyapatite phases are formed in all samples along with TiO 2 anatase and rutile phases. According to SEM and TEM analyses, the morphology of the prepared samples differs depending on the synthesis route. The EDX analysis confirmed the presence of Ti, Ca, P, and O in the obtained materials. The IR spectroscopy verified the vibration bands characteristic for HAp and titanium. The investigated materials show excellent antimicrobial and photocatalytic properties.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Microstructural Transitions during Powder Metallurgical Processing of Solute Stabilized Nanostructured Tungsten Alloys

Exploiting grain boundary engineering in the design of alloys for extreme environments provides a promising pathway for enhancing performance relative to coarse-grained counterparts. Due to its attractive properties as a plasma facing material for fusion devices, tungsten presents an opportunity to exploit this approach in addressing the significant materials challenges imposed by the fusion environment. Here, we employ a ternary alloy design approach for stabilizing W against recrystallization and grain growth while simultaneously enhancing its manufacturability through powder metallurgical processing. Mechanical alloying and grain refinement in W-10 at.% Ti-(10,20) at.% Cr alloys are accomplished through high-energy ball milling with transitions in the microstructure mapped as a function of milling time. We demonstrate the multi-modal nature of the resulting nanocrystalline grain structure and its stability up to 1300 °C with the coarser grain size population correlated to transitions in crystallographic texture that result from the preferred slip systems in BCC W. Field-assisted sintering is employed to consolidate the alloy powders into bulk samples, which, due to the deliberately designed compositional features, are shown to retain ultrafine grain structures despite the presence of minor carbides formed during sintering due to carbon impurities in the ball-milled powders.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Intergranular Oxidation of Unstressed Alloy 600 SA and Alloy 600TT in PWR Primary Water

Unstressed coupons of Alloy 600 SA (solution-annealed) and Alloy 600TT were exposed to simulated pressurized water reactor (PWR) primary water at 360oC. The depth of intergranular oxide penetration, as well as the microstructure and microchemistry associated with intergranular (IG) oxidation of selected samples, were characterized by SEM, serial FIB sectioning, TEM and APT. There is no clear trend to indicate that IG oxidation depths in unstressed coupons are different between Alloy 600 SA and TT. At the same time, all SA+TT materials examined evidenced significant interaction between oxidation and Cr-rich GB precipitates. In addition, the spatial extent of GB compositional changes ahead of the oxidation front (e.g. Cr depletion and Ni enrichment) appears different for Alloy 600 SA vs. SA+TT. In SA heats exposed for only 1000 h (42 days), the composition of some GBs changes over distances of 500–1000 nm. SA+TT materials appear not to develop such long-range GB compositional changes (10s nm alteration distances only).

Alloy 600, IGA, PWR, Oxidation, FIB, TEM, APT↗
DOE OSTI2024

Predictive design of novel nickel-based superalloys beyond Haynes 282

Nickel-based superalloys are in great demand for harsh-service conditions involving high temperatures and oxidative environments. Haynes 282 stands out due to its excellent high-temperature properties and easy fabricability. However, the upper operation temperature of Haynes 282 is limited due to its relatively low liquidus temperature. Equipped with high-fidelity density-functional theory calculations and high-throughput experimentation methodology, we explored new compositional spaces that exhibit higher liquidus temperature and higher strength. While maintaining the manufacturability, the newly designed alloy shows improved strength and ductility at room temperature and better oxidation resistance up to 800°C. Here, the new compositions showcase a minor change in the refractory and metalloid content can significantly impact the mechanical and oxidation performance of superalloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamic heterogeneity and nanophase separation in rubber-toughened amine-cured highly cross-linked polymer networks

Solid state nuclear magnetic resonance (NMR) spectroscopy and small-to wide-angle X-ray scattering (SWAXS) methods were used to characterize the heterogeneous dynamics and polymer domain structure in rubber modified thermoset materials containing the diglycidyl ether of bisphenol A (DGEBA) epoxy resin and a mixture of Jeffamine reactive rubber and 4,4-diaminodicyclohexylmethane (PACM) amine curing agent. The polymer chain dynamics and morphologies as a function of the PACM/Jeffamine ratio were determined. Using dipolar-filtered NMR experiments, the resulting networks are shown to be composed of mobile and rigid regions that are separated on nanometer length scales, along with a dynamically immobilized interface region. Proton NMR spin diffusion experiments measured the dimensions of the mobile phase to range between 9 and 66 nm and varied with the relative PACM concentration. Solid state 13 C magic angle spinning NMR experiments show that the highly mobile phase is composed entirely of the dynamically flexible polyether chains of the Jeffamine rubber, the immobilized interface region is a mixture of DGEBA, PACM, and the Jeffamine rubber, with the PACM cross-linked to DGEBA predominantly residing in the rigid phase. The SWAXS results showed compositional nanophase separation spanning the 11–77 nm range. These measurements of the nanoscale compositional and dynamic heterogeneity provide molecular level insight into the very broad and controllable glass transition temperature distributions observed for these highly cross-linked polymer networks.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Multiphasic Teeth of Chiton Articulatus , an Abrasion‐Resistant and Self‐Sharpening Tool for Hard Algae Collection

Abstract Chiton articulatus is a species of mollusk living in the tropical Pacific intertidal rocky shores of Mexico. This species feeds on solid waste organic sources, including hard crustose algae that grow on rocky substrates, by grazing on them with its radula, a flexible chitinous membrane lined with mineralized major lateral teeth. In this study, the composition, morphology, and resulting mechanics of the mature teeth of this species, which have yet to be examined, are revealed. The results show the presence of multiphasic mature teeth, each consisting of aligned hard magnetite nanoparticles on the leading edge of the tooth underneath which are magnetite lamellae, followed by goethite, lepidocrocite, and eventually hydroxyapatite near the trailing edge. This multiregional structure demonstrates a gradation in hardness as well as different microstructural features integrated with tough interfaces. The combination of these microstructural and phase arrangements results in an abrasion‐resistant tough structure with a self‐sharpening ability. The results of this work will help contribute to developing new bioinspired designs while also helping to understand the evolution and feeding habits of these intriguing invertebrates.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Bi‐Continuous W‐Rich Refractory High Entropy Alloy‐Cu Composite: Toward Material Innovation of Nuclear Reactor Coolant System

Abstract Refractory high‐entropy alloys (RHEAs) are considered promising candidate materials for next‐generation nuclear reactors due to their superior mechanical strength, irradiation resistance, and thermal stability at high temperatures. However, the significant positive heat of mixing between refractory alloying elements and Cu, commonly used in cooling systems, poses challenges in forming composite structures. This study addresses the issue using a liquid metal dealloying (LMD) process. A precursor alloy (WTaVTi) with a directional dendrite‐interdendrite structure is fabricated and reacted with molten Cu at 1200 °C for 96 h. This approach produced a RHEA‐Cu composite with a stable interface between RHEA (W 31.5 Ta 30.9 V 21.4 Ti 14.3 ) and Cu, featuring a spontaneously formed W‐rich interlayer that enhances interfacial bonding. The composite showed excellent irradiation resistance, with 30% less swelling under α‐ion irradiation than pure W. It also exhibited low thermal conductivity at room temperature, but reached ≈120 W m −1 ·K −1 at ≈650 °C, surpassing pure W. This temperature‐dependent rise in κ, with a positive gradient of +0.075 W m −1 ·K − 2 , is attributed to decreasing diffuse mismatch at elevated temperatures. The large‐scale reaction and stable microstructure achieved through LMD process highlight its industrial potential. This work offers a strategy for developing high‐performance materials by combining RHEA's radiation resistance with Cu's thermal conductivity for extreme environments.

Chemistry↗
DOE OSTI2020

Experimental and theoretical evidence for hydrogen doping in polymer solution-processed indium gallium oxide

The field-effect electron mobility of aqueous solution-processed indium gallium oxide (IGO) thin-film transistors (TFTs) is significantly enhanced by polyvinyl alcohol (PVA) addition to the precursor solution, a >70-fold increase to 7.9 cm 2 /Vs. To understand the origin of this remarkable phenomenon, microstructure, electronic structure, and charge transport of IGO:PVA film are investigated by a battery of experimental and theoretical techniques, including In K-edge and Ga K-edge extended X-ray absorption fine structure (EXAFS); resonant soft X-ray scattering (R-SoXS); ultraviolet photoelectron spectroscopy (UPS); Fourier transform-infrared (FT-IR) spectroscopy; time-of-flight secondary-ion mass spectrometry (ToF-SIMS); composition-/processing-dependent TFT properties; high-resolution solid-state 1 H, 71 Ga, and 115 In NMR spectroscopy; and discrete Fourier transform (DFT) analysis with ab initio molecular dynamics (MD) liquid-quench simulations. The 71 Ga{ 1 H} rotational-echo double-resonance (REDOR) NMR and other data indicate that PVA achieves optimal H doping with a Ga···H distance of ~3.4 Å and conversion from six- to four-coordinate Ga, which together suppress deep trap defect localization. This reduces metal-oxide polyhedral distortion, thereby increasing the electron mobility. Finally, hydroxyl polymer doping thus offers a pathway for efficient H doping in green solvent-processed metal oxide films and the promise of high-performance, ultra-stable metal oxide semiconductor electronics with simple binary compositions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

In-situ radiation response of additively manufactured modified Inconel 718 alloys

Here in this study, a novel alloy of modified Inconel 718 produced by laser powder bed fusion is studied before and after in-situ Kr irradiation up to 3 dpa at 200 and 450 °C. Before irradiation, the microstructure consists of dislocation cells having a misorientation angle less than 5° and with an average size of ~500 nm. There are also second phase particles of MC type carbides, Laves phase and oxides such as Y-O, Y-(Ti)-Al-O. While the microstructure consists of stacking fault tetrahedra, faulted and perfect loops after irradiation at 200 °C, dislocation loops are the primary defects at 450 °C. With increasing dose, the size of the defects remains similar at 200 °C while it increases at 450 °C. This has been attributed to the existence of vacancy type defects at 200 °C and the different defect transport mechanisms at different temperatures. Moreover, matrix and second phase particle compositions seem to be similar after irradiation. The sink strengths of the structures have been calculated and superior radiation resistance of this alloy has been attributed to the existence of fine cell boundaries stabilized by the second phase particles produced by additive manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microstructural and Superconducting Radiofrequency Properties of Multilayer Sequentially Sputtered Nb 3 Sn films

Nb 3 Sn is considered as a potential candidate for superconducting radiofrequency cavities for particle acceleration due to its higher transition temperature of 18.3 K and higher superheating field of 400 mT. Nb 3 Sn films can be grown inside the surface of a Nb cavity by sequentially sputtering multiple layers of Nb and Sn thin films followed by annealing at 950 °C for 3 h. We report on the properties of Nb 3 Sn films grown on Nb substrates by magnetron sputtering. The films’ crystal structure, surface morphology, and composition were characterized by X-ray diffraction, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. The films had a polycrystalline Nb 3 Sn structure with a fine-grain surface and an atomic Sn composition of ~23%. The RF surface resistance of the films was measured for different temperatures at 7.4 GHz to understand the feasibility of this method for the SRF application. The RF surface resistance of the films was 5 mΩ at 12 K, which is about 2 orders of magnitude higher than 60 μΩ previously measured in Nb 3 Sn films grown by Sn vapor diffusion. Finally, the sputtered film had a superconducting transition at 17.2 K, which is also lower than 17.9 K observed in Nb 3 Sn film prepared by vapor diffusion.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Laser powder bed fusion of Inconel 718 on 316 stainless steel

The joining of Inconel 718 and 316 stainless steel has notable industrial importance. However, traditional arc-welding has many issues. In particular, the formation of the detrimental Nb-rich Laves phase in the heat affected zone can promote crack initiation and propagation, which leads to poor mechanical properties. The small heat input and the rapid solidification of laser powder bed fusion (PBF) has the potential to suppress this problem. Despite the infancy of the multi-material PBF, it is of interest to investigate the relationship among the process parameter, the microstructure at the materials joining point, and the mechanical performance. In this study, we used high-speed x-ray imaging to in-situ monitor the printing of Inconel 718 tracks on a 316H SS substrate via laser powder bed fusion, followed by post-build characterization and testing with SEM, XRD and nanoindentation. We observed that a higher linear energy density resulted in a more diffused interface and a smaller compositional gradient, but as a trade-off, generated more keyhole pores and thermal cracks. Furthermore, we also showed that the built layer exhibited chemical inhomogeneity at two length scales: a tens-of-mu m-scale compositional vortex due to the melt flow, and a sub-mu m-scale Nb-rich dendritic structure due to the non-equilibrium solidification that led to the formation of the Laves phase. It was inferred that the chemical inhomogeneity may benefit the mechanical properties at the interface by providing more interlocking between the two materials and also by limiting the effect of the brittle Laves phase to potentially short range.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Development of hydrothermal corrosion model and BWR metal coating for CVD SiC in light water reactors

SiC/SiC fiber composites with CVD SiC overcoats are potential candidates for light water reactor advanced accident tolerant cladding materials. Understanding its corrosion kinetics in Light Water Reactor (LWR) conditions is essential to evaluate the concept's viability. Existing models only account for the temperature and oxygen concentration effect on the hydrothermal corrosion behavior applicable to LWR operating conditions. However, the development of a general corrosion rate for CVD SiC that accounts for the impact of irradiated microstructure, flow rate, electrical resistivity, pH, and surface roughness is critical for the practical realization of SiC/SiC-based cladding concepts. After a rigorous experimental campaign, this work updates the existing hydrothermal corrosion model to predict hydrothermal corrosion in LWRs. Numerical radiation and coolant chemistry analysis for LWRs conducted based on the updated corrosion kinetic models suggests that CVD SiC is likely a viable environmental barrier coating for Pressurized Water Reactors while questionable for Boiling Water Reactors (BWR) when the effect of irradiation damage on SiC corrosion is considered. An effective mitigation strategy for the double-layer metal coating is proposed for BWR applications. The double-layer metal coating comprising a FeCrAl overcoat with an intermediate Cr bond coating was observed to provide a stable protective barrier against SiC dissolution in BWR conditions. Finally, the proposed metal coating was also fully adherent following quench and burst tests.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A robust alloy design (RAD) strategy for next-generation (IV) nuclear fission reactors

Next-generation nuclear reactors demand structural materials capable of withstanding extreme conditions, including high temperatures, intense neutron flux, and corrosive environments. Multi-Principal Element Alloys (MPEAs) have emerged as promising candidates due to their exceptional radiation tolerance, thermal stability, and compositional flexibility. This study introduces a versatile and customizable Robust Alloy Design (RAD) strategy for systematically designing MPEAs for GEN-IV reactor fuel cladding. The RAD framework integrates nuclear-relevant selection criteria, empirical parameter assessments, and high-throughput CALPHAD simulations to efficiently narrow compositional space and identify stable alloys. A unified RAD score developed for the first time, combines key performance metrics, including fuel-clad chemical interaction (FCCI), neutron absorption cross-section (NAC), valence electron configuration (VEC), and melting point factor (MPF), into a flexible ranking system adaptable to reactor-specific priorities. Among 724 candidates, V555(5Al–5Cr–5Fe–85V) emerged as the top alloy, validated experimentally with a homogeneous single-phase BCC microstructure and superior mechanical properties (nano-indentation: 3.389 ± 0.258 GPa; Vickers hardness: 240 ± 6.7 HV), significantly outperforming Zircaloy-4 and V-4Cr-4Ti. Importantly, the RAD strategy is not limited to nuclear applications; its customizable weighting system enables scalability to other extreme environments. This adaptability positions RAD strategy as a versatile tool for advanced materials design across multiple industries.

Alloy design↗
DOE OSTI2022

Characterization of multi-material 316L-Hastelloy X fabricated via laser powder-bed fusion

The aim of this work is to provide firsthand knowledge of 316 L stainless steel (316 L) and Hastelloy X (HX) multi-material processing via laser powder bed fusion (PBF). Specifically, microstructure of the interface is studied using scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), and X-ray diffraction (XRD). Surface metrology is performed to characterize the resulting surface roughness at the interface followed by tensile and flexural testing of multi-material samples to characterize the mechanical properties of the interfaces. Results showed that use of proper process parameters for each individual material led to formation of a compositional gradient at the interface that stretched for 240 μm (10–12 layers) with no evidence of cracking or porosity. The interface exhibited higher surface roughness compared to 316 L or HX as measured by arithmetic mean height, Sa, and maximum valley depth, Sv, parameters. During tensile testing, samples failed in the 316 L region away from the interface, with comparable yield strength, ultimate strength, and ductility. Finally, it was concluded that the “naturally” formed interface created a compositional gradient which was defect free due to similar values of coefficient of thermal expansion, input energy density, and different Marangoni numbers of the materials.

316L stainless Steel↗
DOE OSTI2020

Computational micromechanics model based failure criteria for chopped carbon fiber sheet molding compound composites

Chopped carbon fiber sheet molding compound has a great potential in lightweight automotive, marine, and aerospace applications. One of the most challenging tasks is to predict the failure strength of the material due to its anisotropy and heterogeneity, as well as complex stress states in real-world working conditions. In this work, a novel constitutive model of carbon fiber chip is proposed to capture the pre- and post-failure behaviors under different loading modes. On this basis, we propose a new computational micromechanics model, which is calibrated and validated by uniaxial tensile, compressive, and in-plane shear experiments. Furthermore, a set of microstructures representative volume element (RVE) models under complex loading conditions are reconstructed to understand the relationship between the microstructure characteristics and the failure envelopes. Finally, several modified versions of classical failure criteria are proposed for anisotropic materials with consideration of the fiber orientation tensor. The modified Tsai-Wu failure criterion, which shows the best accuracy among all failure criteria, is highlighted in the comparative study.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Reactivity of Shale to Supercritical CO 2 : Insights from Microstructural Characterization and Mineral Phase Evolution in Caney Shales for CCUS Applications

Understanding mineral–fluid interactions in shale under supercritical CO 2 (scCO 2 ) conditions is relevant for assessing long-term geochemical containment. This study characterizes mineralogical transformations and elemental redistribution in five Caney Shale samples serving as proxies for reservoir (R1, R2, R3) and caprock (D1, D2) facies, subjected to 30-day static exposure to pure scCO 2 at 60 °C and 17.23 MPa (2500 psi), with no brine or impurities introduced. SEM-EDS analyses were conducted before and after exposure, with mineral phases classified into silicates, carbonates, sulfides, and organic matter. Initial compositions were dominated by quartz (38–47 wt.%), illite (16–23 wt.%), carbonates (12–18 wt.%), and organic matter (8–11 wt.%). Post-exposure, carbonate loss ranged from 15 to 40% in reservoir samples and up to 20% in caprock samples. Illite and K-feldspar showed depletion of Fe 2+ , Mg 2+ , and K + at grain edges and cleavages, while pyrite underwent oxidation with Fe redistribution. Organic matter exhibited scCO 2 -induced surface alteration and apparent sorption effects, most pronounced in R2 and R3. Elemental mapping revealed Ca 2+ , Mg 2+ , Fe 2+ , and Si 4+ mobilization near reactive interfaces, though no secondary mineral precipitates formed. Reservoir samples developed localized porosity, whereas caprock samples retained more structural clay integrity. The results advance understanding of mineral reactivity and elemental fluxes in shale-based CO 2 sequestration.

geochemical CO2 sequestration↗