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DOE OSTI2020

Defect cluster and nonequilibrium gas bubble associated growth in irradiated UMo fuels – a cluster dynamics and phase field model

Irradiation examination shows that gas bubble swelling kinetics is much faster after irradiation-induced recrystallization than that prior recrystallization in UMo fuels. It implies that gas bubbles in coarse grains and small recrystallized grains have different growth behavior. In this work, a phase-field model of gas bubble evolution integrating microstructure dependent cluster dynamics has been developed, for the first time, to study the gas bubble swelling behavior in the recrystallization zone of UMo fuels. Generation, diffusion, reaction, sink, emission and clustering of vacancies and interstitials are described by the cluster dynamics model while a phase-field model is used to describe the evolution of non-equilibrium gas bubbles including nucleation and growth. With the coupled model, the effect of defect generation rate, clustering rate, interstitial emission and sink rates on grain boundaries on the gas bubble evolution are systematically simulated. A set of model parameters (defect generation rate, clustering rate, interstitial emission and sink rates) is determined by comparing measured and simulated gas bubble swelling kinetics. The results demonstrate that interstitial clustering is one of the important physical mechanisms which results in a fast gas bubble swelling kinetics in the recrystallization zone. The developed model can also be extended to study the associated growth of defect and second phase precipitates often observed in irradiated materials.

Hu, Shenyang↗

DOE OSTI2022

Irradiation-induced grain boundary facet motion: In situ observations and atomic-scale mechanisms

Metals subjected to irradiation environments undergo microstructural evolution and concomitant degradation, yet the nanoscale mechanisms for such evolution remain elusive. Here, we combine in situ heavy ion irradiation, atomic resolution microscopy, and atomistic simulation to elucidate how radiation damage and interfacial defects interplay to control grain boundary (GB) motion. While classical notions of boundary evolution under irradiation rest on simple ideas of curvature-driven motion, the reality is far more complex. Focusing on an ion-irradiated Pt Σ3 GB, we show how this boundary evolves by the motion of 120° facet junctions separating nanoscale {112} facets. Our analysis considers the short- and mid-range ion interactions, which roughen the facets and induce local motion, and longer-range interactions associated with interfacial disconnections, which accommodate the intergranular misorientation. We suggest how climb of these disconnections could drive coordinated facet junction motion. These findings emphasize that both local and longer-range, collective interactions are important to understanding irradiation-induced interfacial evolution.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Breaking $\mathrm{OER}$ and $\mathrm{CER}$ scaling relations via strain and its relaxation in $\mathrm{RuO}$ 2 (101)

Green hydrogen production from abundant water sources is an important component of renewable energy storage. Water oxidation catalysts are typically considered bound by adsorbate scaling relations, limiting their activity for the oxygen evolution reaction (OER) as well as selectivity between OER and the chlorine evolution reaction (CER) that compete in saline water streams. RuO 2 is highly active for both reactions, and recent measurements have shown the OER activity is greater on undercoordinated, high index facets compared to the lowest-energy (110) facet often studied. The growth of such orientations as epitaxial films, however, can result in appreciable strain and potential surface faceting via its relaxation. Here, we find the activity and selectivity towards OER and CER vary with thickness in epitaxial (101) RuO 2 thin films: OER activity decreases 4x as film thickness increases from 8 nm to 48 nm, while CER activity is comparable. Thus, strain and its relaxation can be used to break scaling relationships between OER and CER, highlighting the important role that defects play in selective oxidation processes on RuO 2 in chloride-containing media.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Characterization of Radiation Induced Defects Across Scales

The Whole Powder Pattern Modelling (WPPM) approach of diffraction line profile analysis (LPA) was applied for the first time on PuO 2 in order to understand the evolution of the microstructural properties as a function of process conditions. Crystallite size distributions and defect concentrations were determined by WPPM on three different PuO 2 samples - including one with a bimodal distribution and compared to the result of more common LPA analyses used in PuO 2 literature studies (e.g. Scherrer equation, double Voigt method). The conclusion was that a lognormal distribution of spherical crystallites with dislocations most closely represent the microstructure of PuO 2 produced by heating Pu 2 (C 2 O 4 ) 3 (H 2 O) 6 •3H 2 O between 650°C and 850°C. The volume-weighted mean column length (Lvol) parameter obtained from the double Voigt method for the monomodal samples were the same as the Lvol obtained from the WPPM within uncertainty. The two LPA methods did not agree on the Lvol parameters of the bimodal distribution sample with only the WPPM getting values that were consistent with the individual components. The WPPM can potentially provide more insight into future studies of the influences on the microstructure properties of PuO 2 .

36 MATERIALS SCIENCE↗

DOE OSTI2025

Harnessing the Quantum Zeno Effect in superconducting qubits for particle detection

Superconducting qubits, originally developed for quantum computing, are emerging as a potentially powerful tool for detecting low-energy particle interactions, such as dark matter and neutrinos. These devices can register energy deposits as small as a few meV, dramatically lowering the detection threshold compared to conventional sensors. However, their deployment in rare-event searches is hampered by a critical and unresolved background: Two-Level Systems (TLSes). TLSes are material defects that can scramble qubit frequencies and coherence times in a way that resembles particle energy deposits. Such false signals can critically limit the sensitivity and extend experimental runtimes for qubit-based sensors by years. This talk introduces a novel method to eliminate TLSes as a background source in superconducting qubit-based detectors. By harnessing the Quantum Zeno Effect (QZE), a well-established quantum phenomenon where frequent observation inhibits system evolution, I will discuss the possibility of “freezing” these TLS defects in place. This effectively suppresses their interference, stabilizes qubit behavior, and opens the door to using TLSes themselves as auxiliary sensors. I have already identified target TLSes and observed early signs of QZE-like dynamics in Fermilab-fabricated devices. The method builds on my existing collaborations at Fermilab’s Quantum Information Testbed (QUIET), with access to low muon flux cryogenic facilities 100 meters underground, control electronics, and expert mentors across multiple institutions. By removing a key bottleneck to superconducting sensor deployment, this research targets advancing the development of a general-purpose technique to enhance sensitivity, reduce false positives, and accelerate discovery in searches for dark matter, neutrinos, and other rare phenomena.

Seidel, Olivia [Texas U., Arlington]↗

DOE OSTI2023

Thermokinetics of point defects in α-Fe 2 O 3

Abstract Point defect formation and migration in oxides governs a wide range of phenomena from corrosion kinetics and radiation damage evolution to electronic properties. In this study, we examine the thermodynamics and kinetics of anion and cation point defects using density functional theory in hematite ( α -Fe 2 O 3 ), an important iron oxide highly relevant in both corrosion of steels and water-splitting applications. These calculations indicate that the migration barriers for point defects can vary significantly with charge state, particularly for cation interstitials. Additionally, we find multiple possible migration pathways for many of the point defects in this material, related to the low symmetry of the corundum crystal structure. The possible percolation paths are examined, using the barriers to determine the magnitude and anisotropy of long-range diffusion. Our findings suggest highly anisotropic mass transport in hematite, favoring diffusion along the c -axis of the crystal. In addition, we have considered the point defect formation energetics using the largest Fe 2 O 3 supercell reported to date.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Process-Microstructure-Property Relationships in Low Heat Input Wire-Arc Additive Manufacturing (WAAM) of Ni-Based Superalloy Haynes 282

Conference presentation on WAAM process optimization on Ni-based superalloy Haynes® 282®. This alloy is targeted for advanced power generation systems for its superior high temperature mechanical properties. Wire-arc additive manufacturing (WAAM) offers attractive cost and materials savings with high deposition rates. Based on initial build process optimization, WAAM blocks were made, and screened for defects using high-throughput CT scanning. The microstructural evolution in arc energy range of 250-700 J/mm was characterized in the as-built and aged conditions, using electron microscopy. Results showed self-consistent microstructure across conditions, with grain size dependence on arc energy, MC and M6C carbides in as-built, and blocky grain boundary M23C6 in as-heat-treated condition. Further reductions in as-built porosity were explored through 20+ combinations of H2 and CO2 additions to shielding gas. Initial results show improved wetting behavior, and bead overlap with up to 1% H2 and up to 0.25% CO2. Combination of experimentally determined datasets provided comprehensive understanding of process-structure-property relationships in WAAM Haynes 282.

Haynes 282↗

DOE OSTI2021

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-trinitrobenzene

All-atom molecular dynamics (MD) simulations were used to study shock wave loading in oriented single crystals of the highly anisotropic triclinic molecular crystal 1,3,5-triamino-2,4,6-trinitrobenzene (TATB). The crystal structure consists of planar hydrogen-bonded sheets of individually planar TATB molecules that stack into graphitic-like layers. Shocks were studied for seven systematically prepared crystal orientations with limiting cases that correspond to shock propagation exactly perpendicular and exactly parallel to the graphitic-like layers. The simulations were performed for initially defect-free crystals using a reverse-ballistic configuration that generates explicit, supported shocks. Final longitudinal stress components are between ≈8.5 and ≈10.5 GPa for the 1.0 km s –1 impact speed studied. Orientation-dependent properties are reported including shock speeds, stresses, temperatures, compression ratios, and local material strain rates. Spatiotemporal maps of the temperature, stress tensor, material flow, and molecular orientations reveal complicated processes that arise for specific shock directions. Furthermore, the results indicate that TATB shock response is highly sensitive to crystal orientation, with significant qualitative differences for the time evolution of the stress tensor and temperature, elastic/inelastic compression response, defect formation and growth, critical von Mises stress, and strain rates during shock rise that span nearly an order of magnitude. A variety of inelastic deformation mechanisms are identified, ranging from crumpling of graphitic-like layers to dislocation-mediated plasticity to intense shear strain localization. To our knowledge, these are the first systematic MD simulations and analysis of explicit shock wave propagation along nontrivial crystal directions in a triclinic molecular crystal.

36 MATERIALS SCIENCE↗

DOE OSTI2026

TEM Approaches for Microstructure-Informed Prediction of Mechanical Properties in Structural Alloys

Predicting the mechanical performance of structural alloys from their evolving microstructure remains a major challenge in materials science, particularly for nuclear structural materials, where irradiation-induced defects span multiple types and length scales and interact through complex mechanisms. The dispersed barrier hardening (DBH) [1] and Friedel–Kroupa–Hirsch (FKH) [2,3] models have been widely used to evaluate the hardening contributions of individual obstacles and to estimate tensile strength from quantified microstructures; however, when multiple size-dependent obstacles coexist and evolve, predicting temperature-dependent tensile strength becomes significantly more complex, and a fully consistent hardening model is still lacking. Transmission electron microscopy (TEM) plays a central role in refining hardening models and enabling predictive assessments of tensile strength evolution by providing quantitative characterization of dislocations, irradiation-induced defects (e.g., dislocation loops and cavities), precipitates, and grain structure (Fig. 1.). These experimentally measured defect densities are incorporated into physically based hardening models with size- and shape- dependent obstacle strengths [4], using root-sum-square superposition for obstacles of comparable strength and linear superposition for dissimilar ones [5]. In addition, recent advances in TEM [6-8], including high-resolution imaging, 4D-STEM strain mapping, EDS/EELS elemental analysis, and flash-polishing-based TEM specimen preparation and extraction-replica methods (Fig. 2), further improve the accuracy of microstructural quantification. By comparison with prior studies as well as our own results, we show that when TEM-derived microstructural information is carefully integrated with physically grounded hardening models, yield strength (or irradiation-induced hardening) measured at room temperature can be predicted with good quantitative agreement across multiple alloy classes. In-situ TEM combined with high-temperature mechanical testing represents an important next step for refining hardening models by directly probing dislocation–obstacle interactions across varying irradiation doses and temperatures [9]. Because the barrier strength factor (α) depends on both temperature and obstacle size, it should not be treated as a constant fitting parameter; rather, it must be explicitly evaluated to achieve physically meaningful predictions of mechanical behaviour at operating temperatures. This presentation therefore discusses why all strengthening contributions (e.g., Peierls stress, solid-solution strengthening, voids, bubbles, dislocation loops, dislocation lines, and grain boundaries) must be considered collectively, why appropriate superposition methods are essential when obstacles possess different barrier strength factors, how hardness measurements can be meaningfully related to tensile properties, and how TEM-derived microstructural information can be systematically incorporated into hardening models. More broadly, it outlines a pathway toward microstructure-informed prediction of mechanical properties and supports the goal of establishing science-based tools for evaluating structural materials in extreme environments [10].

Lin, Yan-Ru [ORNL] (ORCID:0000000339991473)↗

DOE OSTI2025

Grain boundary metastability controls irradiation resistance in nanocrystalline metals

Grain boundaries (GBs) in polycrystalline materials are powerful sinks for irradiation defects. While standard theories assume that a GB’s efficiency as a sink is defined solely by its character before irradiation, recent evidence conclusively shows that the irradiation sink efficiency is a highly dynamic property controlled by the intrinsic metastability of GBs under far-from-equilibrium irradiation conditions. In this paper, we reveal that the denuded (i.e., defect-free) zone, typically the signature of a strong sink, can collapse as irradiation damage accumulates. We propose a radiation damage evolution model that captures this behavior based on the emergence of a series of irradiation defect-enabled metastable GB microstate changes that dynamically alter the ability of the GB to absorb further damage. We show that these microstate changes control further defect absorption and give rise to the formation of a defect network that manifests itself as a net Nye-tensor signal detectable via lattice curvature experiments.

36 MATERIALS SCIENCE↗

NASA NTRS2001

Effects of Convective Transport of Solute and Impurities on Defect-Causing Kinetics Instabilities

For in-situ studies of the formation and evolution of step patterns during the growth of protein crystals, we have designed and assembled an experimental setup based on Michelson interferometry with the surface of the growing protein crystal as one of the reflective surfaces. The crystallization part of the device allows optical monitoring of a face of a crystal growing at temperature stable within 0.05 C in a developed solution flow of controlled direction and speed. The reference arm of the interferometer contains a liquid-crystal element that allows controlled shifts of the phase of the interferograms. We employ an image processing algorithm which combines five images with a pi/2 phase difference between each pair of images. The images are transferred to a computer by a camera capable of capturing 6-8 frames per second. The device allows data collection data regarding growth over a relatively large area (approximately .3 sq. mm) in-situ and in real time during growth. The estimated dept resolution of the phase shifting interferometry is about 100 A. The lateral resolution, depending on the zoom ratio, varies between 0.3 and 0.6 micrometers. We have now collected quantitative results on the onset, initial stages and development of instabilities in moving step trains on vicinal crystal surfaces at varying supersaturation, position on the facet, crystal size and temperature with the proteins ferritin, apoferritin and thaumatin. Comparisons with theory, especially with the AFM results on the molecular level processes, see below, allow tests of the rational for the effects of convective flows and, as a particular case, the lack thereof, on step bunching.

Vekilov, Peter G.↗

DOE OSTI2025

Size‐Controlled Cobalt Nanoplates and Their Impact on Oxygen Evolution Catalysis

Controlling the size of nanoparticles is important in catalytic reactions, not only for tuning the surface area but also for modifying the electronic structure. However, achieving precise size control in 2D structures remains challenging. In this work, we demonstrate precise size control of cobalt nanoplates, ranging from 19 nm to 80 nm, which is achieved by tuning the ratio of two surfactants used in the synthesis. The 19 nm of Co nanoplates exhibit higher oxygen evolution reaction activity due to a higher proportion of {10$\overline{1}$1} to {0001} facets. In conclusion, this size control allows systematic investigation into how nanoplate dimensions influence catalytic performance in the oxygen evolution reaction, offering new insights into structure-activity relationships of cobalt nanocatalysts.

defect↗

DOE OSTI2023

Role of Magnetic Defects in Tuning Ground States of Magnetic Topological Insulators

Abstract Magnetic defects play an important, but poorly understood, role in magnetic topological insulators (TIs). For example, topological surface transport and bulk magnetic properties are controlled by magnetic defects in Bi 2 Se 3 ‐based dilute ferromagnetic (FM) TIs and MnBi 2 Te 4 (MBT)‐based antiferromagnetic (AFM) TIs. Despite its nascent ferromagnetism, the inelastic neutron scattering data show that a fraction of the Mn defects in Sb 2 Te 3 form strong AFM dimer singlets within a quintuple block. The AFM superexchange coupling occurs via Mn–Te–Mn linear bonds and is identical to the AFM coupling between antisite defects and the FM Mn layer in MBT, establishing common interactions in the two materials classes. It is also found that the FM correlations in (Sb 1− x Mn x ) 2 Te 3 are likely driven by magnetic defects in adjacent quintuple blocks across the van der Waals gap. In addition to providing answers to long‐standing questions about the evolution of FM order in dilute TI, these results also show that the evolution of global magnetic order from AFM to FM in Sb‐substituted MBT is controlled by defect engineering of the intrablock and interblock coupling.

36 MATERIALS SCIENCE↗

NASA NTRS1986

The continuing battle against defects in nickel-base superalloys

In the six decades since the identification of age hardenable nickel-base superalloys their compositions and microstructures have changed markedly. Current alloys are tailored for specific applications. Thus their microstructures are defined for that application. This paper briefly reviews the evolution of superalloy microstructures and comments on the appearance and implications of microstructural defects in high performance superalloys. It is seen that new alloys and proceses have generated new types of defects. Thus as the industry continues to develop new alloys and processes it must remain vigilant toward the identification and control of new types of defects.

Dreshfield, R. L.↗

DOE OSTI2025

Tailoring MoS 2 for Small-Molecule Electroreduction: The Role of Metal Doping and Heterostructures

The electrification of chemical transformations central to sustainable fuel production and waste valorization, such as overall water splitting (OWS), hydrogen evolution reaction (HER), and electrochemical reduction of CO 2 (CO 2 R), presents a powerful opportunity to advance carbon-neutral energy technologies. Transition metal dichalcogenides (TMDs), particularly MoS 2 , have emerged as promising electrocatalyst candidates, owing to their abundance, tunable active sites, and defect-rich structures. This review highlights recent progress in leveraging metal doping and heterostructure engineering of MoS 2 to enhance the electrocatalytic activity and selectivity. By compiling insights from experimental studies and density functional theory (DFT) predictions, we examine how defect creation, electronic structure modification, and interface design contribute to improved charge transport and catalytic efficiency. Particular emphasis is placed on rational design principles, synthetic strategies, and operando characterization methods that provide a pathway to understanding and optimizing MoS 2 -based materials. We also discuss the challenges of stability, mechanistic ambiguity, and scaling while outlining opportunities to bridge theory and experiment. Collectively, this review underscores how defect and heterostructure engineering of MoS 2 can accelerate the development of efficient, sustainable electrocatalysts for both fuel generation and waste-to-value generation.

CO2 reduction↗

DOE OSTI2020

Enhancing Photocarrier Bulk Lifetime with Defect Engineering of Polycrystalline Passivated-Contact n-Cz Photovoltaic Devices

We study the photocarrier lifetime evolution of n-Cz Si material throughout the processing sequence for polycrystalline passivated contact devices. We show that a high temperature annealing pretreatment (known as Tabula Rasa) has a clear effect on enhancing bulk lifetimes of n-Cz Si. We further this development by integrating such defect engineering into the lower-temperature annealing of passivated contact. By applying oxidizing ambient gases during these anneals we report a photocarrier lifetime enhancement over an N 2 environment. This enhancement is exhibited in a 1-sun iV OC of 735 mV when annealed in O 2 rather than 708 mV in N 2.

14 SOLAR ENERGY↗

DOE OSTI2022

MoS 2 nanosheet integrated electrodes with engineered 1T-2H phases and defects for efficient hydrogen production in practical PEM electrolysis

Low electrical conductivity and poor accessibility of MoS 2 reaction sites raise great challenges in maximizing the triple-phase-boundary (TPB) sites of MoS 2 -based electrodes and minimizing ohmic losses for efficient hydrogen evolution reaction (HER) in practical proton exchange membrane (PEM) water electrolysis. Herein, we report a scalable hydrothermal approach to fabricate ionomer-free integrated electrodes with engineered 1 T-2 H heterophase and defect-rich MoS 2 nanosheets (MoS 2 NSs) in-situ grown onto the carbon fiber paper (CFP). With an ultralow loading of 0.14 mg/cm 2 , a small voltage of 2.25 V was obtained at 2000 mA/cm 2 in a practical cell with Nafion115 membrane, which outperforms all previously reported high-loading non-precious catalyst-based electrodes. Impressively, it shows 44 times higher mass activity than a high-loading and ionomer-mixed MoS 2 assemblies electrode. Furthermore, this work builds a bridge from catalyst optimization to electrode fabrication and provides a promising direction for improving intrinsic catalytic activity, electrode conductivity and stability for practical PEM water electrolysis.

1T-2H heterophase↗

DOE OSTI2025

Atomically Revealing Bulk Point Defect Dynamics in Hydrogen‐Driven γ‐Fe 2 O 3 → Fe 3 O 4 → FeO Transformation

Understanding how point defects in the bulk govern redox transformations is essential for advancing hydrogen-based metal production and designing high-performance oxide materials. This study reveals the atomic-scale mechanisms driving hydrogen-induced reduction of γ-Fe 2 O 3 to Fe 3 O 4 , focusing on how bulk vacancy dynamics dictate structural evolution and reaction kinetics. A key finding is the pronounced contrast in defect behavior between the two oxides: in γ-Fe 2 O 3 , intrinsic Fe vacancies promote oxygen vacancy clustering, destabilizing the local lattice and driving nanopore formation. In contrast, Fe 3 O 4 exhibits a higher oxygen vacancy formation energy and lacks intrinsic Fe vacancies, suppressing vacancy aggregation and maintaining a dense, pore-free structure. This divergence governs distinct reduction pathways—γ-Fe 2 O 3 undergoes an interface-reaction-limited transformation confined to the γ-Fe 2 O 3 /Fe 3 O 4 boundary, while Fe 3 O 4 supports a uniform increase in oxygen vacancy concentration, enabling bulk-phase reduction to lower-oxide FeO. Integrated in situ electron microscopy and density functional theory modeling uncover a vacancy-mediated mechanism, where synergistic cation-anion vacancy dynamics steer microstructure evolution and phase progression. These insights highlight the critical role of vacancy dynamics in controlling oxide reactivity and offer a pathway toward vacancy engineering to enhance reduction kinetics in hydrogen metallurgy and to tailor porosity, reactivity, and structural resilience in oxide-based catalysts and energy materials.

36 MATERIALS SCIENCE↗