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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Atomistic simulation of brittle-to-ductile transition in silicon carbide embedded with nano-sized helium bubbles

In this study, the tensile response of cubic silicon carbide (SiC) bulk containing cavities (voids and He bubbles) has been investigated using molecular dynamic simulations. The formation of cavities in SiC leads to a significant degradation in the mechanical properties of SiC with more influence on material fracture than initial elastic deformation. The brittle-to-ductile transition occurs in cavity-embedded SiC as the pressure in He bubbles increases. This is associated with the deformation mechanism that bond breaking at a low He bubble pressure transfers to extensive dislocation activities at a higher He bubble pressure. The cavities can effectively concentrate stress around them in the direction perpendicular to the tension, which leads to preferred cracking in the region with a higher tensile stress. The failure mechanism as revealed by this study improves understanding of property degradation in SiC that may be useful for applications of SiC in advanced nuclear energy systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Identification of mechanisms driving heterogeneous void growth in ductile aluminum

Void growth plays a central role in ductile fracture, yet the specific mechanisms that control this remain obscure. Classical models, such as those proposed by Rice and Tracey in 1969, are able to capture average rates of void growth, but cannot capture the heterogeneity of individual void growth. Building on recent work, the present study employs laboratory-based diffraction contrast tomography and in-situ x-ray computed tomography to investigate the effect of grain structure and other microstructural factors on void growth in an Al-2219 alloy. Crystal plasticity finite element (CP-FE) modeling is used alongside experimental data to evaluate the contributions of local mechanical states, grain orientation, grain size, and neighboring microstructural features. No strong linear relationships are found with any of the considered descriptors and void growth rate. Potential complex nonlinear relationships are explored with the use of a random forest regression model, which identifies initial void volume, void aspect ratio, local normal stress state, local shear stress state, and local equivalent plastic strain (EQPS) as features that most improve void growth rate predictions. The combination of these analyses suggests that these features should be prioritized to improve models of void growth.

Diffraction contrast tomography (DCT)↗
DOE OSTI2025

Phase-field modeling of orientation-dependent crack growth in ductile single crystals with anisotropic elasticity

Crack growth in ductile single crystals (DuSCs) is orientation dependent due to the anisotropies of crystal plasticity and elastic tensor. This study develops a phase-field model incorporating both crystal plasticity and crack growth and proposes a general method to decompose the elastic energy into compressive and tensile parts to prevent crack growth under compression in the phase-field description. The phase-field model, in combination with three Euler angles, is employed to simulate orientation-dependent crack growth in DuSCs. The contributions from crystal plasticity and anisotropic elasticity are compared, and the former is found to dominate in the anisotropy of crack growth in copper single crystals. Furthermore, the simulation results demonstrate that crystal orientation strongly affects the heterogeneous distribution of plastic strain and the interaction between plastic strain and crack growth. High-throughput phase-field simulations are performed with exhaustive crystal orientations, and the results are explained based on the anisotropy of the Taylor factor.

Computational Solid Mechanics↗
DOE OSTI2022

Hydriding, Oxidation, and Ductility Evaluation of Cr-Coated Zircaloy-4 Tubing

Accident-tolerant fuel concepts have been developed recently in diverse research programs. Recent research has shown clear advantages of Cr-coated Zr cladding over bare cladding tubes regarding oxidation behavior under the design basis loss-of-coolant accident condition. However, limited data are available about the hydriding behavior of the Cr coating. For that purpose, Cr-coated Zricaloy-4 tubes were tested to investigate the effects of hydriding, oxidation, and postquench ductility behavior on coated Zr cladding. A high-power impulse magnetron sputtering (HiPIMS) process was used to produce a high-density coating on the Zircaloy-4 tube surface. Coated and uncoated Zircaloy-4 tube specimens underwent one-sided hydriding in a tube furnace filled with pure hydrogen gas at 425 °C. The tubing specimen ends were sealed with Swagelok plugs before the hydriding runs. For uncoated specimens, H analysis of the hydrided specimens indicated that the H content increased as the test time and initial pressure increased. However, almost no change was observed for the coated specimens that were hydrided under the same test conditions. After one-sided hydriding, the hydrided coated and uncoated specimens were exposed to steam at high temperatures for two-sided oxidation studies to simulate accident conditions. The coated specimens showed a slower oxidation: oxygen pickup was 50% lower than the uncoated specimens tested under the same conditions. Ring compression testing was performed to evaluate the embrittlement behavior of the Cr-coated specimens after hydriding and oxidation. The results indicated that the HiPIMS coating provides excellent protection from hydriding and oxidation at high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Redesigned Nylon 6 Variants with Enhanced Recyclability, Ductility, and Transparency

Abstract Geminal ( gem −) disubstitution in heterocyclic monomers is an effective strategy to enhance polymer chemical recyclability by lowering their ceiling temperatures. However, the effects of specific substitution patterns on the monomer's reactivity and the resulting polymer's properties are largely unexplored. Here we show that, by systematically installing gem ‐dimethyl groups onto ϵ‐caprolactam (monomer of nylon 6) from the α to ϵ positions, both the redesigned lactam monomer's reactivity and the resulting gem ‐nylon 6’s properties are highly sensitive to the substitution position, with the monomers ranging from non‐polymerizable to polymerizable and the gem ‐nylon properties ranging from inferior to far superior to the parent nylon 6. Remarkably, the nylon 6 with the gem ‐dimethyls substituted at the γ position is amorphous and optically transparent, with a higher T g (by 30 °C), yield stress (by 1.5 MPa), ductility (by 3×), and lower depolymerization temperature (by 60 °C) than conventional nylon 6.

Tian, Jun‐Jie↗
DOE OSTI2024

Redesigned Nylon 6 Variants with Enhanced Recyclability, Ductility, and Transparency

Geminal (gem−) disubstitution in heterocyclic monomers is an effective strategy to enhance polymer chemical recyclability by lowering their ceiling temperatures. However, the effects of specific substitution patterns on the monomer's reactivity and the resulting polymer's properties are largely unexplored. Here we show that, by systematically installing gem-dimethyl groups onto ϵ-caprolactam (monomer of nylon 6) from the α to ϵ positions, both the redesigned lactam monomer's reactivity and the resulting gem-nylon 6’s properties are highly sensitive to the substitution position, with the monomers ranging from non-polymerizable to polymerizable and the gem-nylon properties ranging from inferior to far superior to the parent nylon 6. Remarkably, the nylon 6 with the gem-dimethyls substituted at the γ position is amorphous and optically transparent, with a higher T g (by 30 °C), yield stress (by 1.5 MPa), ductility (by 3×), and lower depolymerization temperature (by 60 °C) than conventional nylon 6.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Multimodal 3D characterization of voids in shock-loaded tantalum: Implications for ductile spallation mechanisms

Predicting the failure of crystalline materials at high strain rates requires knowledge of the underlying failure mechanisms and their dependence on microstructure. However, little experimental consensus exists on the underlying micromechanics of spallation. In this study, a 3D-EBSD characterization experiment is performed on tantalum prior to and after partial spallation by plate impact, which allowed for the statistical assessment of the microstructural neighborhoods surrounding incipient voids. In analyzing the resulting dataset containing 5884 grains and 467 voids, it is observed that the voids were roughly spherical and consistent in size throughout the spalled material. The voids mostly resided at quadruple points, at triple junctions, at grain boundaries, and within grains, in decreasing order of prevalence. Moreover, voids tended to form at grain boundaries with high degrees of plastic incompatibility, growing into the plastically soft grain but orienting primarily with or perpendicular to the loading direction. Here, the statistics from these analyses of 3D microstructural data support dynamic cavitation models for ductile spallation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multi-objective materials bayesian optimization with active learning of design constraints: Design of ductile refractory multi-principal-element alloys

We report Bayesian Optimization (BO) has emerged as a powerful framework to efficiently explore and exploit materials design spaces. To date, most BO approaches to materials design have focused on the materials discovery problem as if it were a single expensive-to-query ‘black box’ in which the target is to optimize a single objective (i.e., material property or performance metric). Also, such approaches tend to be constraint agnostic. Here, we present a novel multi-information BO framework capable of actively learning materials design as a multiple objectives and constraints problem. We demonstrate this framework by optimally exploring a Refractory Multi-Principal-Element Alloy (MPEA) space, here specifically, the system Mo-Nb-Ti-V-W. The MPEAs are explored to optimize two density-functional theory (DFT) derived ductility indicators (Pugh’s Ratio and Cauchy pressure) while learning design constraints relevant to the manufacturing of high-temperature gas-turbine components. Alloys in the BO Pareto-front are analyzed using DFT to gain an insight into fundamental atomic and electronic underpinning for their superior performance, as evaluated within this framework.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Machining-inducted residual strain and ductile-brittle transition in sapphire revealed by X-ray nanoprobe diffraction microscopy

Hard X-ray nanoprobe diffraction microscopy is employed to investigate machining-induced residual lattice strain in single-crystal sapphire following ultra-precision orthogonal plunge cutting. In this study, tilt-series and single-angle acquisition strategies are systematically compared to evaluate their capability for resolving lattice variations associated with the machining process. An analytical framework is developed to enable the efficient and reliable extraction of strains, which serve as strain-based indicators of changes in the dominant deformation mechanism. The measured high-dimensional strain exhibits spatial heterogeneity and systematic evolution along the cutting path, consistent with deformation-regime changes from ductile response to crack-prone behavior.

Liang, Rui↗
DOE OSTI2024

Strength-ductility synergy through microstructural and compositional heterogeneity in directed energy deposition additive manufacturing of face-centered cubic materials

Directed energy deposition (DED) is an additive manufacturing (AM) process based on welding technology and offers the advantages of large build volume, high deposition rate, and ability to fabricate multi-material parts. Epitaxial continuous columnar grain growth is a characteristic microstructural feature of DED processed alloys. In this study, a bamboo-like microstructure (periodic alternation of equiaxed and columnar structure) was produced by adopting an intermittent deposition strategy in 316L stainless steel and Inconel 625. The formation of a bamboo-like alternating microstructure was confirmed through electron backscattered diffraction (EBSD) analysis. Hardness mapping showed that the columnar to equiaxed transition (CET) occurred at the region right below the fusion line. A finite element (FE) model was used to investigate the relationship between the temperature gradient (G) and the solidification rate (R). The FE model showed a low G/R ratio at the region right below the interface promoting the CET. The grain size and material-dependent deformation behaviors are analyzed using digital image correlation (DIC). The lower deformation on the fine-grain regions observed in DIC analysis is attributed to a higher strain hardening rate, which is confirmed through dislocation density analysis on a tensile-interrupted specimen. The periodically alternating grain size coupled with the microstructural changes caused by intermittent deposition strategy result in a better strength-ductility synergy in both single-material and bimetallic specimens.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Intrinsic and extrinsic effects on the fracture toughness of ductile metallic glasses

The potential application of metallic glasses (MGs) as structural materials demands accurate measurements of their toughness and the understanding of the underlying factors affecting it. Currently, it is challenging to precisely measure the toughness of MGs, especially ductile MGs. Measured toughness values are widely scattered, even for MGs with identical compositions. That is attributed to the combined effect of intrinsic and extrinsic factors including processing, sample geometries, and loading conditions. A fundamental understanding of the influences of these elements is thus of great significance. In the present study, molecular dynamics simulations are performed to investigate the influence of intrinsic and extrinsic effects on the fracture toughness of CuZr MGs. In particular, focused is placed on the effects of cooling rate, notch shape and size, strain rate, and temperature. The results indicate that the fracture toughness of a MG scales with the cooling rate used to prepare it. This is attributed to increased free volume content generated at high cooling rates, which enhances plastic deformation and amplifies the associated energy dissipation during plastic deformation events. Fracture toughness also increases with the strain rate, arguably due to strain rate-induced crack extension delay. Overall, the results demonstrate that the largest fracture toughness are achieved when MG samples are fabricated at high cooling rates and subjected to high strain rate deformation. In addition, results suggest that the fracture toughness decreases with increasing temperature, due to the significant decrease in strength. Here, the correlations revealed between these crucial intrinsic and extrinsic parameters and the calculated MG fracture toughness support the development of a framework to understand the root of the discrepancies in the measurement of the toughness of MGs and provide insights into the design of tough MGs for structural applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A multi-length-scale investigation of the applicability of ductility laws for annealed and work-hardened copper

Small-scale mechanical testing provides unique advantages over conventional testing in investigating the mechanical response of nuclear materials. While small-scale testing enables accelerated materials research, it raises the question of comparability to large-scale properties for engineering design considerations. Among different mechanical properties for structural design considerations such as yield and ultimate tensile stress, ductility is of critical importance with respect to structural component health. The effectiveness of using small-scale mechanical testing for probing these mechanical properties is dictated by understanding how the mechanical responses translate from the microscale to the engineering scale. Therefore, a better understanding of size scaling effects via gathering and analysis of experimental data is required to bridge length-scales. Further, this work builds upon previous reports to provide statistical data on how mechanical response changes as the size of the specimens are reduced from conventional sizes. One hundred twenty mesoscale tensile coupons of oxygen-free high thermal conductivity (OFHC) copper in work-hardened and annealed state have been manufactured using micro-wire electrical discharge machining (EDM) and tested under uniaxial tension. The mesoscale specimens have dimensions dictated by pre-selected geometric ratios (i.e., gauge section length over the square root of the cross-section area) with gauge length dimensions of 3 mm (or less) and sub-millimeter gauge widths and thicknesses. The mesoscale responses were compared to bulkscale properties to reveal the effect of specimen size on the mechanical response as a function of grain size and material state for a single phase face-centered cubic metal.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Iron-Catalyzed Cross-[2 + 2] Cycloaddition of Butadiene and α,ω-Dienes for Ductile and Chemically Recyclable Poly(oligocyclobutanes)

Poly(divinyloligocyclobutanes) (pDVOCBs) are a distinct class of butadiene-derived, chemically recyclable polyolefins prepared from iron-catalyzed [2 + 2] cycloaddition followed by ruthenium-catalyzed ADMET polymerization. These polymers are highly crystalline, with high melting temperatures and unique rotator phases. The high degree of crystallinity in these materials not only leads to high stiffness over a broad temperature range but also results in brittle failure for polymers of modest molecular weights. Iron-catalyzed cross-[2 + 2] cycloaddition of butadiene and α,ω-dienes was accomplished, where the number of methylene units between the four-membered rings was systematically varied. Subsequent ADMET polymerization of the resulting telechelic oligomers provided a new class of chemically recyclable polyolefins that exhibit distinct thermomechanical properties. Specifically, methylene units induce changes in crystallinity that, in combination with the increased molecular weight, favored the formation of stable necks upon tensile deformation, with ∼10× enhanced ductility and improved toughness compared to pDVOCB. Through combined experimental and computational studies, the effects of methylene spacers on the crystal-to-rotator transition of the cyclobutane polymers were established. Ultimately, these methylene-modified cyclobutane polymers expand the range of properties and potential applications of this class of recyclable polyolefins.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Ductility mechanisms in complex concentrated refractory alloys from atomistic fracture simulations

The striking variation in damage tolerance among refractory complex concentrated alloys is examined through the analysis of atomistic fracture simulations, contrasting behavior in elemental Nb with that in brittle NbMoTaW and ductile Nb45Ta25Ti15Hf15. We employ machine-learning interatomic potentials (MLIPs), including a new MLIP developed for NbTaTiHf, in atomistic simulations of crack tip extension mechanisms based on analyses of atomistic fracture resistance curves. While the initial behavior of sharp cracks shows good correspondence with the Rice theory, fracture resistance curves reveal marked changes in fracture modes for the complex alloys as crack extension proceeds. In NbMoTaW, compositional complexity appears to promote dislocation nucleation relative to pure Nb, despite theoretical predictions that the alloy should be relatively more brittle. In Nb45Ta25Ti15Hf15, alloying alters the fracture mode compared to elemental Nb, promoting crack tip blunting and enhancing resistance to crack propagation.

Computational methods↗
DOE OSTI2020

Engineering transformation pathways in an Al 0.3 CoFeNi complex concentrated alloy leads to excellent strength–ductility combination

Guided by thermodynamic modeling, engineering phase transformation pathways via thermo-mechanical processing, in a complex concentrated alloy/high entropy alloy (HEA) of composition Al 0.3 CoFeNi, lead to a novel multi-scale microstructure consisting of fine-scale FCC + L1 2 grains mixed with B2 + BCC grains. The two-step pathway comprises initial decomposition of the parent single-phase FCC to form a fine-grained FCC + B2 microstructure, which further decomposes in the second step into the complex four-phase mixture, exhibiting an excellent combination of tensile yield stress of ~1490 MPa, ultimate tensile strength of ~1663 MPa, with a good ductility of ~12% at room temperature. This paper reports a novel multi-phase microstructure in a HEA/CCA similar to the microstructure observed in dual-phase stainless steel. This report exemplifies the novelty of HEA/CCA compositional space.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A new ductile, tougher resin for impregnation of superconducting magnets

A major remaining challenge for Nb 3 Sn high field magnets is their training due to random temperature variations in the coils. The main objective of our research is to reduce or eliminate it by finding novel impregnation materials in replacement of the epoxies currently used. An organic olefin-based thermosetting dicyclopentadiene resin, C 10 H 12 , commercially available in Japan as TELENE® by RIMTEC, was used to impregnate a short Nb 3 Sn undulator coil developed by ANL and FNAL. This magnet reached short sample limit after only two quenches, compared with ∼100 when CTD-101K® was used. Ductility, i.e. the ability to accept large strains, and toughness were identified as key properties to achieve these results. In addition, we have been investigating whether mixing TELENE with high heat capacity ceramic powders such as Gd 2 O 3 , Gd 2 O 2 S, and HoCu 2 , increases the specific heat (C p ) of impregnated Nb3Sn superconducting magnets. The viscosity, heat capacity, thermal conductivity, and other physical properties of TELENE with high-C p powder fillers were measured in this study as a function of temperature and magnetic field. The TELENE-87 wt%Gd 2 O 2 S had a peak in C p between 4.3 K and 5.3 K at fields between 0 and 8 T. We have also investigated the effect on the mechanical properties of pure and mixed TELENE under 10 MGy of gamma ray irradiation at the Takasaki Advanced Radiation Research Institute in Takasaki, Japan. TELENE-87 wt%Gd 2 O 2 S exhibited exceptional radiation resistance. Impregnating an undulator coil with TELENE mixed with Gd 2 O 2 S powder will verify whether the coils' thermal stability further improves, or whether its low diffusivity will require engineering the material with high-thermal conductivity components. Short magnet training will lead to better magnet reliability, lower magnet margins, lower risk and substantial saving in accelerators' commissioning costs. Part of this study is supported by the U.S.-Japan Science and Technology Cooperation Program in high energy physics operated by MEXT in Japan and DOE in the U.S.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Ductile failure and damage localization in Al6061-T6 characterized by in situ X-ray computed tomography and neural network segmentation

Damage initiation and localization in uniaxial tension tests of an Al6061-T6 alloy are evaluated and quantified using in situ X-ray computed tomography and a neural network segmentation strategy. This segmentation strategy offers significant advantages over traditional thresholding in quantifying microstructural and damage evolution metrics. Void nucleation was observed to occur throughout the deformation process, whereas void volume did not grow significantly until later stages of deformation. Localized analysis determined that void nucleation begins in and around the necked region during the early stages of deformation, whereas limited damage nucleation occurs outside of the neck until late stages of deformation. Lastly, inhomogeneities in void and particle spacing in the initial undeformed state of the material are observed to correlate well with the location of damage localization and necking during deformation. These results provide new insights into the ductile failure of Al alloys and how preexisting defects influence damage and rupture.

36 MATERIALS SCIENCE↗