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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
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↗