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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Interpretation of Ion Irradiation and Neutron Irradiation Damage in Additively Manufactured 316 Stainless Steel using Multiscale Modeling

The accelerated adoption of nuclear energy necessitates advanced manufacturing technologies, such as additive manufacturing, to meet heightened supply chain requirements and support innovative reactor technologies. Due to the unique microstructural characteristics of additively manufactured materials under distinct solidification conditions, comprehensive evaluation of their performance in reactor environments is essential. The Advanced Materials and Manufacturing Technologies program under the Department of Energy's Office of Nuclear Energy focuses on understanding the irradiation performance and damage evolution of laser powder bed fusion 316 stainless steel, with an emphasis on integrating ion and neutron irradiation data to accelerate the development and qualification of materials for advanced nuclear reactor applications. While ion irradiation is a cost- and time-effective method, modeling and simulation are required to interpret the data for the broader range of irradiation conditions encountered in advanced reactors. In fiscal year 2025, integrated multiscale modeling and simulations were conducted to assess irradiation damage in additively manufactured 316 stainless steel. Key outcomes include predictions of chromium enrichment at grain boundaries, nickel enrichment at dislocation cell walls and void surfaces, and heterogeneous void evolution under ion and neutron irradiation conditions. Cluster dynamics simulations revealed the coarsening of voids at high irradiation temperatures and the suppression of void growth by high network dislocation density, while also demonstrating significant growth and coarsening of voids and self-interstitial atom loops at low dose rates. Machine learning-accelerated atomistic simulations highlighted the impact of the local environment and chromium concentration on vacancy diffusivity, providing key insights on the influence of composition on void swelling and radiation-induced segregation. Additionally, molecular dynamics simulations demonstrated the presence of defect production bias and a significant effect of carbon content on defect cluster behavior. These combined efforts aim to predict the performance of additively manufactured materials under various reactor conditions, supporting their qualification for nuclear reactor applications by interpreting ion irradiation data. This report underscores the potential of integrated multiscale modeling to analyze ion irradiation data in the effort to accelerate the qualification of additively manufactured materials for nuclear reactor components.

316 stainless steel↗
DOE OSTI2017

Modeling variability in porescale multiphase flow experiments

Microfluidic devices and porescale numerical models are commonly used to study multiphase flow in biological, geological, and engineered porous materials. In this work, we perform a set of drainage and imbibition experiments in six identical microfluidic cells to study the reproducibility of multiphase flow experiments. We observe significant variations in the experimental results, which are smaller during the drainage stage and larger during the imbibition stage. We demonstrate that these variations are due to sub-porescale geometry differences in microcells (because of manufacturing defects) and variations in the boundary condition (i.e.,fluctuations in the injection rate inherent to syringe pumps). Computational simulations are conducted using commercial software STAR-CCM+, both with constant and randomly varying injection rate. Stochastic simulations are able to capture variability in the experiments associated with the varying pump injection rate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Flux Pinning Mechanism in BaSnO{sub 3}-Added GdBa{sub 2}Cu{sub 3}O{sub 7-x} Films with Different Thickness

Types of flux pinning mechanism in pure and BaSnO{sub 3} (BSO)-added GdBa{sub 2}Cu{sub 3}O{sub 7-x} (GdBCO) superconducting films have been determined by using the Dew-Hughes model. We have found that as the BSO content increases up to 4 wt%, dominant pinning mechanism of GdBCO films has changed from normal surface pinning due to intrinsic linear defects to normal point pinning by BSO addition. Careful analysis on the scaling of the flux pinning for the 4 wt% BSO-doped GdBCO films with various film thicknesses revealed that the pinning mechanism came from the hybrid pinning of two kinds of pinning types. In addition to the normal point pinning by BSO addition, another type of Δκ-pinning was observed to be prominent in the thinner films in low magnetic field region as normal point pinning was deteriorated. Through the EXAFS analysis, it was found that the Δκ-pinning is possibly originated from the oxygen deficiency in localized position. These results suggested that film thickness directly affects the flux pinning mechanism of the BSO-doped GdBCO films, and in the application point of view, an optimization of the film thickness may be crucial to operate normal point pinning induced by BSO addition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Characterization of Fe-6Si Soft Magnetic Alloy Produced by Laser-Directed Energy Deposition Additive Manufacturing

Abstract Commercial electrical steels, Fe-Si alloys with < 4 wt.% Si, are inexpensive and efficient materials for electrical power conversion. Further efficiency improvements require increasing the silicon concentration to 6 wt.%, at which point the material becomes brittle and difficult to form by conventional rolling and sheet fabrication methods. Additive manufacturing stands to overcome challenges with commercial manufacturing techniques by leveraging near-net-shape fabrication. The wide array of process conditions provides additive manufacturing with increased flexibility, enabling control over the microstructure and mechanical properties. This work explores the microstructures and magnetic properties of ring-shaped Fe-Si alloys produced using concentric and cross-hatch tool paths on a laser-directed energy deposition additive manufacturing system. Concentric-built samples exhibit elongated grain structures while cross-hatch-built samples comprise lower aspect ratio grain structures. Thermal finite element analysis simulations model the stress conditions produced by the different scan path geometries. Microhardness measurements probe the mechanical properties as a function of anneal temperature, providing a qualitative understanding of the intergranular defect density. Soft magnetic properties measured under quasistatic and AC conditions show frequency- and microstructure-dependent coercivity and permeability. Finally, analysis of the core loss quantifies how the build strategies and thermal treatments influence efficiency in electrical power conversion applications. Understanding the influences of scan path geometry and thermal treatment provides a pathway towards application of additively manufactured soft magnetic materials.

Adamczyk, Jesse M.↗
DOE OSTI2024

Pushing the limits of size selectivity in nanoscale solute separations

Transport of a spherical solute through a cylindrical pore has been modelled for decades using well-established hindered transport theory, predicting solutes with a size smaller than the pore to be rejected nonetheless because of convective and diffusive hindrance; this rejection mechanism prevents extremely sharp solute separations by a membrane. Whereas the model has been historically verified, solute transport through near-perfect isoporous membranes may finally overcome this limitation. Here, in this study, encouraging solute rejections are achieved using nanofabricated, defect-free silicon nitride isoporous membranes. The membrane is challenged by a recirculated feed to increase the opportunity for interactions between solutes and the pore array. Results show the membrane completely reject solutes with greater size than the pore size while effectively allowing smaller solutes to permeate through. With effectively increasing the number of interactions, we propose that a steeper size-selective rejection curve may be achieved. With this traditional hurdle overcome, there is new promise for unprecedented membrane separations through judicious process design and extremely tight pore-size distributions.

Gao, Feng↗
DOE OSTI2022

Data-driven design of novel halide perovskite alloys

The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. Here, in this work, we develop a framework powered by high-throughput computations and machine learning for the design and prediction of mixed cation halide perovskite alloys. In a chemical space of ABX 3 perovskites with a selected set of options for A, B, and X species, pseudo-cubic structures with B-site mixing are simulated using density functional theory (DFT) and several properties are computed, including stability, lattice constant, band gap, vacancy formation energy, refractive index, and optical absorption spectrum, using both semi-local and hybrid functionals. Neural networks (NN) are used to train predictive models for every property using tabulated elemental properties of A, B, and X site species as descriptors. Starting from a DFT dataset of 229 points, we use the trained NN models to predict the structural, energetic, electronic, and optical properties of an extensive dataset of 17955 compounds, and perform high-throughput screening in terms of stability, band gap, and defect tolerance, to obtain 392 promising compounds that are ranked as potential absorbers according to their photovoltaic figure of merit. Compositional trends in the screened set of attractive mixed cation halide perovskites are revealed and additional computations are performed on selected compounds. The data-driven design framework developed here is promising for designing novel mixed compositions and can be extended to a wider perovskite chemical space in terms of A, B, and X species, different kinds of mixing at the A, B, or X sites, non-cubic phases, and other properties of interest.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Elastic-plastic conductor damage evaluation at over 0.4% strain using a high-stress REBCO coil

Abstract Recent reports on screening current stress simulations of high-field REBCO magnets frequently present peak stresses over 1 GPa. However, this result is probably an unrealistic artifact of purely elastic calculations, considering the macroscopic yield and fracture stresses of approximately 900 MPa and less than 1.1 GPa for Hastelloy substrate-coated conductors. Here, we evaluate elastic-plastic conductor damage at over 0.4% strain using a high-stress REBCO coil exposed to a high field to explore this elastic-plastic regime. The coil was located off-center in a low-temperature superconductor magnet so as to induce a significant screening current in the enhanced radial field. Voltage taps, a Hall sensor, and two strain gauges were used for the instrumentation. We obtained strains exceeding 0.4% near the outward edge during the coil current charge from 350 A to 390 A, where the coil was exposed to external axial and radial magnetic fields of 13 T and 0.5 T. Post mortem results showed wavy plastic deformation, electrical damage, and REBCO defects. An elastic-plastic simulation reproduced the measured strains and predicted that ∼1 GPa stress is sufficient to induce ∼0.9% strain, thus validating our initial concerns with purely elastic models. This paper provides our experimental and simulation results.

Bang, Jeseok (ORCID:0000000247616334)↗
DOE OSTI2021

Asymmetric equilibrium core structures of pyramidal-II < c + a > dislocations in ten hexagonal-close-packed metals

The structures of pyramidal-II < c + a > dislocations, one of the most important defects in structural hexagonal-close-packed (HCP) metals, have not been fully characterized for many of the HCP metals in use today. Here, we employ ab initio informed phase-field dislocation dynamics to determine the minimum energy structure of pyramidal {1¯1¯22} < 11¯23 > dislocations in ten HCP metals, including Be, Co, Mg, Re, Ti, Zn, Cd, Hf, Y, and Zr. As input for the simulations, we calculate, using first-principles density functional theory, the {1¯1¯22} generalized stacking fault energy (GSFE) curves for all ten metals. From these calculations, it is found that magnetism in Co is necessary for achieving a local minimum in the GSFE curve. We observe in simulations that edge and screw character dislocations split into two partials separated by a low-energy intrinsic stacking fault. The splitting distance is shown to scale inversely with the local minimum energy normalized by the product of its shear modulus and Burgers vector. Interestingly, some HCP metals exhibit an asymmetric structure, with either unequal partial Burgers vectors or widths, in contrast to the symmetric configuration expected from linear elastic dislocation theory. We explain these structures by properties of the local maxima in their GSFE curves. Metals with larger degrees of elastic anisotropy result in dislocations with larger splitting distances than would be expected under the commonly used assumption of elastic isotropy. Furthermore, these findings on the sizes and asymmetry in the structures of pyramidal-II < c + a > dislocations are fundamental to understanding how these dislocations glide and interact or react with other defects when these metals are mechanically strained.

36 MATERIALS SCIENCE↗
DOE OSTI2018

In the grass species Brachypodium distachyon , the production of mixed-linkage (1,3;1,4)-β-glucan (MLG) occurs in the Golgi apparatus

Mixed-inkage (1,3;1,4)-β-glucan (MLG) is a glucose polymer with beneficial effects on human health and high potential for the agricultural industry. MLG is present predominantly in the cell wall of grasses and is synthesized by cellulose synthase-like F or H families of proteins, with CSLF6 being the best-characterized MLG synthase. Although the function of this enzyme in MLG production has been established, the site of MLG synthesis in the cell is debated. It has been proposed that MLG is synthesized at the plasma membrane, as occurs for cellulose and callose; in contrast, it has also been proposed that MLG is synthesized in the Golgi apparatus, as occurs for other matrix polysaccharides of the cell wall. Testing these conflicting possibilities is fundamentally important in the general understanding of the biosynthesis of the plant cell wall. Using immuno-localization analyses with MLG-specific antibody in Brachypodium and in barley, we found MLG present in the Golgi, in post-Golgi structures and in the cell wall. Accordingly, analyses of a functional fluorescent protein fusion of CSLF6 stably expressed in Brachypodium demonstrated that the enzyme is localized in the Golgi. We also established that overproduction of MLG causes developmental and growth defects in Brachypodium as also occur in barley. Our results indicated that MLG production occurs in the Golgi similarly to other cell wall matrix polysaccharides, and supports the broadly applicable model in grasses that tight mechanisms control optimal MLG accumulation in the cell wall during development and growth. This work addresses the fundamental question of where mixed linkage (1,3;1,4)-β-glucan (MLG) is synthesized in plant cells. By analyzing the subcellular localization of MLG and MLG synthase in an endogenous system, we demonstrated that MLG synthesis occurs at the Golgi in Brachypodium and barley. In conclusion, a growth inhibition due to overproduced MLG in Brachypodium supports the general applicability of the model that a tight control of the cell wall polysaccharides accumulation is needed to maintain growth homeostasis during development.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Three-Dimensional Permeability of Thick-Section Glass Fabric Reinforced Polymer Composite by Vacuum-Assisted Resin Infusion Molding

Abstract Determination of permeability of thick-section glass fabric preforms with fabric layers of different architectures is critical for manufacturing large, thick composite structures with complex geometry, such as wind turbine blades. The thick-section reinforcement permeability is inherently three-dimensional and needs to be obtained for accurate composite processing modeling and analysis. Numerical simulation of the liquid stage of vacuum-assisted resin infusion molding (VARIM) is important to advance the composite manufacturing process and reduce processing-induced defects. In this research, the 3D permeability of thick-section E-glass fabric reinforcement preforms is determined, and the results are validated by a comparison between flow front progressions from experiments and from numerical simulations using ansys fluent software. The orientation of the principal permeability axes were unknown prior to experiments. The approach used in this research differs from those in literature in that the through-thickness permeability is determined as a function of flow front positions along the principal axes and the in-plane permeabilities and is not dependent on the inlet radius. The approach was tested on reinforcements with fabric architectures which vary through-the-thickness direction, such as those in a spar cap of a wind turbine blade. The computational simulations of the flow-front progression through-the-thickness were consistent with experimental observations.

Engineering↗
DOE OSTI2024

Plasma Surface Interactions: Predicting the Performance and Impact of Dynamic PFC Surfaces

The objective of this project is to develop, and integrate, high-performance simulation tools capable of predicting plasma-facing component (PFC) operating lifetime and the impact of the evolving surface morphology of tungsten-based PFCs on plasma contamination, including the dynamic recycling of fuel species and tritium retention, in future magnetic fusion devices. Establishing a fundamental physical understanding and developing predictive capabilities of plasma-surface interactions (PSI) requires simultaneously addressing complex and diverse physics occurring over a wide range of length (Angstroms to meters) and time (femtoseconds to years) scales, as well as integrating extensive physical processes across the plasma–surface interface. This requires development of not only detailed physics models and computational strategies at each scale, but also algorithms and methods to couple them effectively in a way that can be robustly validated. Deploying these tools requires the continued development and coupling of leadership-scale computational codes to describe the boundary plasma and the evolving PFC surface, as well as a host of simulations that bridge disparate scales to address complex physical and computational issues at the plasma–surface interface in multi-component materials systems for magnetic fusion energy development beyond ITER.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Single-Phase Concentrated Solid-Solution Alloys: Bridging Intrinsic Transport Properties and Irradiation Resistance

Single-phase concentrated solid-solution alloys (SP-CSAs), including high entropy alloys (HEAs), are compositionally complex but structurally simple, and provide a playground of tailoring material properties through modifying their compositional complexity. The recent progress in understanding the compositional effects on the energy and mass transport properties in a series of face-centered-cubic SP-CSAs is the focus of this review. Relatively low electrical and thermal conductivities, as well as small separations between the interstitial and vacancy migration barriers have been generally observed, but largely depend on the alloying constituents. We further discuss the impact of such intrinsic transport properties on their irradiation response; the linkage to the delayed damage accumulation, slow defect aggregation, and suppressed irradiation induced swelling and segregation has been presented. We emphasize that the number of alloying elements may not be a critical factor on both transport properties and the defect behaviors under ion irradiations. Furthermore, the recent findings have stimulated novel concepts in the design of new radiation-tolerant materials, but further studies are demanded to enable predictive models that can quantitatively bridge the transport properties to the radiation damage.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Radiation Effects in Graphite

Graphite has been a core structural material and neutron moderator since the first man-made chain reaction experiment in Chicago. This article will discuss the requirements of what makes graphite a good solid moderator. The manufacture and properties of some currently available near-isotropic and isotropic grades are described. The major features of a graphite moderated reactors are briefly outlined. Displacement damage and the induced structural and dimensional changes in graphite are described. Recent characterization work on nano-carbons and oriented pyrolytic graphites that have shed new light on graphite defect structures are reviewed, and the effect of irradiation temperature on the defect structures is highlighted. Changes in the physical properties of nuclear graphite caused by neutron irradiation are reported. Finally, the importance of irradiation induced creep is presented, along with current models and their deficiencies.

Campbell, Anne↗
DOE OSTI2020

Non-dilute helium-related defect interactions in the near-surface region of plasma-exposed tungsten

We report a systematic energetic analysis of helium-related defect interactions that mediate helium (He) segregation on surfaces of plasma-exposed tungsten at different levels of He ion implantation. We focus on high He fluences that increase the He content in the plasma-exposed material well beyond the dilute limit of He concentration and employ atomic configurations generated by large-scale molecular dynamics simulations of He-implanted tungsten. We perform systematic molecular statics computations of cluster– defect interaction energetics in the highly defect-rich near-surface region of plasma-exposed tungsten for small mobile helium clusters as a function of the cluster distance from the surface. In this region, mobile clusters are also subjected to the stress fields generated by defects such as helium bubbles and other clusters, which govern cluster–defect interactions in addition to the cluster–surface interaction. Based on systematic investigation of individual cluster–defect interactions, we develop a mathematical framework to describe the interaction energy landscapes consisting of elastic interaction potential perturbations to finite-width square-well potentials, where the potential well accounts for cluster trapping by the defect at close range and subsequent coalescence and the perturbation potential is parameterized according to elastic inclusion theory. Superposition of all the relevant interaction potentials provides a comprehensive description of the interaction energy landscape that would be experienced by a small mobile cluster along its migration path toward the plasma-exposed surface at high He fluence. Such descriptions are particularly important for developing atomistically-informed, hierarchical multi-scale models of helium cluster dynamics in plasma-facing materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Thermodynamic origin of nonvolatility in resistive memory

Electronic switches based on the migration of high-density point defects, or memristors, are poised to revolutionize post-digital electronics. Despite significant research, key mechanisms for filament formation and oxygen transport remain unresolved, hindering our ability to predict and design device properties. For example, experiments have achieved 10 orders of magnitude longer retention times than predicted by current models. Here, using electrical measurements, scanning probe microscopy, and first-principles calculations on tantalum oxide memristors, we reveal that the formation and stability of conductive filaments crucially depend on the thermodynamic stability of the amorphous oxygen-rich and oxygen-poor compounds, which undergo composition phase separation. Including the previously neglected effects of this amorphous phase separation reconciles unexplained discrepancies in retention and enables predictive design of key performance indicators such as retention stability. Furthermore, this result emphasizes non-ideal thermodynamic interactions as key design criteria in post-digital devices with defect densities substantially exceeding those of today’s covalent semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Probing boron vacancy defects in hBN via single spin relaxometry

Spin defects in solids offer promising platforms for quantum sensing and memory due to their long coherence times and optical addressability. Here, we integrate a single nitrogen-vacancy (NV) center in diamond with scanning probe microscopy to detect, read out, and spatially map spin-based quantum sensors at the nanoscale. Using the boron vacancy ($V$$^{–}_{B}$) center in hexagonal boron nitride—an emerging two-dimensional spin system—as a model, we detect its electron spin resonance indirectly via changes in the spin relaxation time (T 1 ) of a nearby NV center, eliminating the need for optical excitation or fluorescence detection of the $V$$^{–}_{B}$. Cross-relaxation between NV and $V$$^{–}_{B}$ ensembles significantly reduces NV T1, enabling quantitative nanoscale mapping of defect densities beyond the optical diffraction limit and clear resolution of hyperfine splitting in isotopically enriched h 10 B 15 N. Our method demonstrates interactions between spin sensors in 3D and 2D materials, establishing NV centers as versatile probes for characterizing otherwise inaccessible spin defects.

Quantum metrology↗
DOE OSTI2023

Interplay between Facets and Defects during the Dissociative and Molecular Adsorption of Water on Metal Oxide Surfaces

Both surface terminations and defects play a central role in determining how water interacts with metal oxides, thereby setting important properties of the interface that govern reactivity such as the type and distribution of hydroxyl groups. However, the interconnections between facets and defects remain poorly understood, limiting the usefulness of conventional notions such as that hydroxylation is controlled by metal cation exposure at the surface. Here, using hematite (α-Fe 2 O 3 ) as a model system, we show how oxygen vacancies overwhelm surface cation-dependent hydroxylation behavior. Synchrotron-based ambient-pressure X-ray photoelectron spectroscopy was used to monitor the adsorption of molecular water and its dissociation to form hydroxyl groups in situ on (001), (012), or (104) facet-engineered hematite nanoparticles. Supported by density functional theory calculations of the respective surface energies and oxygen vacancy formation energies, the findings show how oxygen vacancies are more prone to form on higher energy facets and induce surface hydroxylation at extremely low relative humidity values of 5 x10 - 5 %. Further, when these vacancies are eliminated, the extent of surface hydroxylation across the facets is as expected from the areal density of exposed iron cations at the surface. These findings help answer fundamental questions about the nature of reducible metal oxide-water interfaces in natural and technological settings and lay the groundwork for rational design of improved oxide-based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗