Search NASA⌕ Search

SEARCH · Search NASA

Results for “Interstitials”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The role of native defects and their diffusivity in CdTe

CdTe is a leading thin-film technology for solar-cell applications. Basic features such as the optimum band gap of 1.5 eV and simple manufacturing process have been driving the research on improving the current record efficiency of 22% for CdTe solar cells toward the theoretical limit of 32%. Low p-type doping and short carrier lifetimes in the CdTe absorber have been suggested as the main limiting factors and attributed to defect compensation and carrier recombination. Understanding the role of point defects and impurities in CdTe is crucial to solving these problems. Despite many years of research, the sources of compensation and the microscopic recombination mechanisms are still unclear. By using hybrid density functional calculations with spin-orbit coupling and large supercells, we investigate the electronic properties, the formation energies, and the diffusivities of the native defects in CdTe. As possible sources of compensation for p-type conductivity, we discuss the structural and electronic properties of Cd interstitial, Te vacancies, and TeCd antisites. The stability of each defect is discussed in terms of both the defect formation energy and the migration barrier. We also address possible mechanisms that lead to non-radiative recombination.

14 SOLAR ENERGY↗
DOE OSTI2023

Generalized kinetic model for defect evolution in irradiated materials

A fundamental and open problem in materials science is to determine how the structural properties of irradiated and self-irradiated materials evolve in time. Structural defects generated by irradiation lead to changes in a material’s macroscopic properties, and these macroscopic changes, such as volumetric swelling, can in turn give rise significant alterations of the functionality of a material. Here, we develop a unified analytical model to understand the complex interplay between aggregation, fragmentation, and recombination processes involving mobile clusters of defects such as bubbles, voids, and interstitial atoms in materials subject to radiative sources. Specifically, we employ a mean field approach to derive a system of coupled kinetic equations that describes both the time evolution of the density of each type of defect and how clusters of each defect form and grow as the material ages.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Development of bubble evolution model for new mechanistic transient fission gas release capability in BISON

This report summarizes efforts within NEAMS to investigate the mechanisms that govern fission gas behavior in UO 2 . In particular, the focus is on understanding how fission gas behavior causes transient fission gas release and fragmentation/pulverization of high burnup structure (HBS) in UO 2 . HBS forms in the periphery of the pellet where temperatures are relatively low. Previously, MD simulations were performed to determine the reaction energies for various Xe and U defects with bubbles, as a function of Xe to vacancy ratio or, equivalently, pressure. As had been shown in FY22, it was found that the unmodified version of the Simple Integrated Fission Gas Release and Swelling (SIFGRS) model within BISON greatly over-predicted the number gas atoms per vacancy in the bubbles in the outer rim of the pellet (a ratio of > 1 million). This was due to slow grain boundary vacancy diffusivity and not accounting for the pressure-dependent reaction energy for Xe interstitials with bubbles. The application of the pressure dependent reaction energies was able to restrict Xe to vacancy ratios to 2:1, which is far more realistic than those originally obtained from SIFGRS.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Predicted thermophysical properties of UN, PuN and (U,Pu)N

Molecular dynamics and density functional theory simulations are used to predict the lattice and electronic contributions of thermophysical properties for UN, PuN, and mixed (U,Pu)N systems. The properties predicted include the lattice parameter, linear thermal expansion, enthalpy, and specific heat capacity, as a function of temperature. The simulation predictions for high temperature specific heat capacity are compared against experimental measurements to understand the behavior, and why differences in the experimental measurements are observed. The influence of adding U vacancies, N interstitials, and Pu to UN is also examined. For this, a new PuN potential parameter set is developed and used with the Kocevski UN potential, enabling the dynamics of mixed (U,Pu)N systems to be studied. How defects impact the thermophysical properties is important for understanding fuel behavior under different reactor conditions, and these mechanistic predictions can be used to support fuel performance codes where data is scarce.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Modeling Flow and Particle Deposition in a Spent Nuclear Fuel Assembly

CFD (Computational Fluid Dynamic) simulation of aerosol-laden natural convective flow and particle deposition in a spent fuel storage canister with 37 assemblies is currently computationally prohibitive. PWR (Pressurized Water Reactor) assemblies have up to 289 pins or tubes with several spacer grids to align the pins. Spacer grids with mixing vanes induce swirling during operation to increase heat transfer. Each spacer grid contains hundreds of small structures such as retaining clips, channel walls, and openings. The largest canisters store 37 PWR assemblies thus, there are numerous pins, tubes, and spacer grids for which the flow region between and around these structures needs to be determined along with the movement and deposition of aerosol particles. Because of the complicated geometry, modeling the intricate flow even for just one assembly is currently impractical. Nonetheless, we are developing techniques for a practical model to assess the natural aerosol particle deposition process in a canister in the event that a release occurs from one or more fuel pins. In the previous work it was demonstrated that CFD can model the flow through a PWR spacer grid with mixing vanes, including particle deposition, in a reasonable amount of time on a personal computer. In this work, the analysis is extended to include the bypass region between an assembly and the canister basket walls. It is shown that the flow velocity in the bypass region is about three times that of the interstitial region between the pins. The lengths before and after the spacer grid are also extended to determine when the flow becomes fully developed. In addition, the approach of computationally “stitching together” segments of an assembly is demonstrated with the plan to ultimately model a full assembly. The fraction of particles that are deposited in a segment with a spacer grid is determined as a function of particle size and flow velocity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Material and Interface Engineering Strategies to Mitigate Decoherence in Superconducting Qubits

While significant strides have been made to increase the coherence time of superconducting qubits, further advancements are essential for realizing scalable quantum computing. Decoherence is often a result of loss and noise stemming from two-level systems and excess quasiparticles, arising due to material defects, fabrication processes, and ambient exposure, particularly at surfaces and interfaces. Our recent efforts to mitigate these decoherence mechanisms have employed a variety of strategies, including low-loss surface encapsulation materials, advanced substrate preparation techniques, modifications to metal film growth, and the development of novel fabrication processes. The structural and chemical properties of materials, surfaces, and interfaces are studied using scanning probe microscopy, electron microscopy, photoelectron spectroscopy, mass spectrometry, and X-ray diffraction, which is correlated to device performance metrics, including superconducting resonator internal quality factor and qubit T1 time. This information is used to identify and understand material sources of loss and their origins in the device fabrication process. Through multi-institution efforts within SQMS we have identified the loss mechanism of interstitial hydrogen in niobium-based devices and shown how standard fabrication processes introduce these hydrides, developing strategies to mitigate their formation.1 Furthermore, we have characterized the metal-substrate interface, including the loss of niobium-silicides formed at that interface, and developed silicon surface treatments that reduce atomic scale roughness and oxygen content at the metal-substrate and Josephson junction interfaces.2-4 By developing the connection between materials properties and the overall performance of superconducting quantum circuitry, we can develop fabrication strategies to mitigate material losses, thus supporting the ongoing efforts to enhance coherence time in superconducting quantum devices. 1. Torres-Castanedo, C. G.*, Goronzy, D. P.*, et al., Adv. Funct. Mater., 2401365 (2024) 2. Lu, X., et al., Phys. Rev. Materials 6, 064402 (2022) 3. Berti, G., Appl. Phys. Lett. 122, 192605 (2023) 4. Kopas, C. J., Goronzy, D. P., et al., arXiv:2408.02863 (2024)

Goronzy, Dominic P.↗
DOE OSTI2024

TEX-Cl: Integral Experiment Execution of Thermal/Epithermal eXperiments using Highly Enriched Uranium with Polyethylene and Chloride Absorbers

This report documents the experimental configurations and measurements performed for IER-499, TEX with chlorine (TEX-Cl). TEX-Cl is a variant of the TEX-HEU campaign and utilizes highly enriched uranium fuel, high-density polyethylene (HDPE) moderators and reflectors, and interstitial NaCl salt absorbers. These experiments probe the chlorine (from the sodium chloride) absorption cross section in the thermal and intermediate neutron energy regimes, with a small portion in the fast neutron energy regime. Three configurations were selected by maximizing the sensitivity in k eff to the needs of Y-12 for their electrorefining operations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Machine learning pipeline to predict defect behavior in metallic alloy systems

The interaction between defect and solute atoms is critical to the thermodynamic and kinetic behavior of metallic alloys under exposure to high-energy radiation, causing irradiation damage in materials. Radiation can generate non-equilibrium concentrations of point defects such as vacancies and interstitials. The excess point defects not only accelerate diffusional processes such as precipitation that cause radiation embrittlement, but also change the pathway of phase transformations, including nucleation processes. Understanding these defect behaviors is complicated by the challenge and complexity of addressing each possible local and discrete distribution of environments and chemical interactions around targeted defects-solute or solute-solute complexes. To resolve the challenge, machine learning regression techniques have emerged as powerful tools that can train and construct an energy model to accurately describe the chemical interactions of solutes and defects. In Fiscal Year 2022, the work focused on the workflow development and demonstration using machine learning regression, density functional theory, cluster expansion, and Monte Carlo simulation to predict the effects of ternary solute elements (e.g., aluminum and molybdenum) and point defects on the Cr-rich $\alpha^{\prime}$ precipitation in multicomponent FeCr model alloys. The computational outcomes include the prediction of the ternary phase diagram, vacancy formation energy for different compositions, and the effect of vacancies on the nucleation of Cr-rich clusters. The simulations predict a pronounced change of Cr solubility in bcc Fe by the addition of Al and the rejection of Al atoms from $\alpha^{\prime}$ precipitates. Additionally, the simulations show the formation of Cr-vacancy clusters as the initial nuclei for stable nucleation and growth of $\alpha^{\prime}$ particles. The results demonstrate important outcomes and applications of using machine learning pipeline to study model or commercial alloys with multicomponent solute species and point defects.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Microstructurally-Inspired Strategies to Print Tantalum and Tantalum-Tungsten Alloys

The goal of this project is to investigate strategies to print tantalum and tantalum- tungsten alloys, which are notoriously difficult to print with consistent results because of the sensitivity of the properties to small concentrations of interstitial impurities (particularly oxygen) and microstructure, and hence to processing conditions. The ultimate tensile stress (UTS) for non-additively manufactured Ta as a function of temperature shows a stunning variation. In direct metal laser sintering (DMLS) Ta, a strong dependence of porosity, grain morphology and texture on processing conditions was found.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hanford Double Shell Waste Tank Corrosion Studies- Final Report FY2024

For fiscal year (FY) 2024, the Savannah River National Laboratory (SRNL) focused on two experimental tasks related to Hanford Double Shell Tank (DST) chemistry and integrity. The first task focused on understanding risk of corrosion due to formation of either continuous layers or discrete patches of solids on the tanks’ inner sidewalls and bottoms. The objective of this task was to determine the effect of solid deposits on the corrosion risk to the tank bottom, and whether a combination of scale, saltcake and loose solids lead to under deposit corrosion. Electrochemical testing in a single cell arrangement was employed to determine a threshold inhibitor level for the interstitial liquid in the solids, above which carbon steel was not susceptible to corrosion beneath the solids. The inhibitor levels tested were based on the previously determined probability of failure for carbon steel in a simulated waste (i.e., Pitting Factor).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Oxygen vacancies in niobium pentoxide as a source of two-level system losses in superconducting niobium

Two-level systems (TLS) have long been a catch-all explanation for RF loss and quantum decoherence in superconducting devices. In our study, the first to directly link TLS losses to a specific physical mechanism, we demonstrate that oxygen vacancies in the naturally formed Nb₂O₅ on oxidized niobium are a major driver of such dissipation. We performed sequential in situ vacuum-baking treatments on niobium superconducting radio-frequency (SRF) cavities and used time-of-flight secondary ion mass spectrometry (TOF-SIMS) to reveal a nonmonotonic evolution in cavity quality factor (Q₀). This behavior correlates with the interplay of Nb₂O₅ vacancy generation and oxide-thickness dissolution. We localize this effect to the oxide itself and present the insignificant role of diffused interstitial oxygen in the underlying Nb by regrowing the oxide via wet oxidation, revealing a mitigation of aggravated TLS losses. We hypothesize that such vacancies in the pentoxide serve as magnetic impurities and are a source of TLS-driven rf loss. Although our measurements center on 3-D SRF cavities, the insights gained here have significant implications for mitigating decoherence in 2-D superconducting qubits.

Bafia, Daniel P. [Fermilab]↗
DOE OSTI2025

Machine Learning Thermodynamics And Kinetics of Defects For Accelerated Materials Discovery

Atomistic defects play a pivotal role in functional and structural materials’ performance across a myriad of technology applications. Quantitative prediction of the thermodynamics and kinetics of defect formation and migration, respectively, typically requires accurate but expensive first-principles approaches, such as density functional theory (DFT). Their computational expense limits the throughput needed to perform high-throughput materials discovery/screening exercises or to perform materials modeling tasks relying on extensive sampling techniques. Therefore, in this Sandia National Laboratories Laboratory Directed Research and Development (LDRD) project (Project #229366), we developed a variety of machine learning techniques, trained on density functional theory calculations, to accelerate the discovery and modeling of materials in which vacancy and interstitial defects primarily dictate material performance. These include applications such as metal oxides for water-splitting or mixed ionic-electronic conduction, metal hydrides for hydrogen storage, and transition metal dichalcogenides for electronics, and the approaches developed herein can further be applied to many other domains that similarly depend on materials’ thermodynamic and kinetic defect properties for their desired functionality.

36 MATERIALS SCIENCE↗
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 OSTI2025

Cerberus and the Zeus Suite of Critical Experiment Benchmarks [Slides]

This presentation finds that as it was designed, Cerberus is extremely sensitive to copper nuclear data. Just changing copper nuclear data to another library can swing simulated keff by >1000 pcm. ENDF/B-VIII.1 and JENDL-5.0 both show large downward trends in keff as copper interstitial thickness is increased

ENDF/B-VIII.1↗
DOE OSTI2025

Tritium Trapping Thermodynamics by Point Defects at Interfacial Fe-Al Phases of the Aluminide Coating

Density functional theory (DFT) simulations have been carried out to evaluate the potential for tritium trapping by metal vacancies in four phases (i.e., (Fe, Cr, Ni), AlFe 3 , NiAl, and AlFe) identified near the interface between the Al coating and 316 stainless steel (316 SS) cladding. In addition, an ab initio thermodynamics approach has been employed to predict the temperature and T 2 -partial pressure dependence on the thermodynamics of tritiated defects. Key results in this work suggest that metal vacancies in the four phases have the potential to favorably trap tritium species. This thermodynamic trend can be correlated to the high energy cost of having an interstitial tritium in the lattice, which has been calculated to be at least 0.48 eV. By combining the results of this study with previous theoretical works investigating tritium behavior in other Fe-Al phases identified in the aluminide coating, suggest that metal vacancies are generally able to trap tritium in various Fe-Al aluminide phases. Especially, it was found that Al vacancies are the most efficient to trap tritium, followed by Fe vacancies, then Ni and Cr vacancies. Strong interactions between tritium and the metal vacancies are occurring by the formation of Fe—T bonds. The formation of Cr—T, Ni—T, or Al—T bonds are found less energetically favorable than Fe—T bonds.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Oxygen Vacancies in Niobium Pentoxide as a Source of Two-Level System Losses in Superconducting Niobium

We identify a major source of quantum decoherence in three-dimensional superconducting radio-frequency (SRF) resonators and two-dimensional transmon qubits composed of oxidized niobium: oxygen vacancies in the niobium pentoxide, which drive two-level system (TLS) losses. By probing the effect of sequential in situ vacuum-baking treatments on the rf performance of bulk Nb SRF resonators and on the oxide structure of a representative Nb sample using TOF SIMS, we find a nonmonotonic evolution of cavity quality factor Q0, which correlates with the interplay of Nb2O5 vacancy generation and oxide-thickness reduction. We localize this effect to the oxide itself and present the insignificant role of diffused interstitial oxygen in the underlying Nb by regrowing the oxide via wet oxidation, which reveals a mitigation of aggravated TLS losses. We hypothesize that such vacancies in the pentoxide serve as magnetic impurities and are a source of TLS-driven rf loss.

Bafia, Daniel P. [Fermilab]↗
DOE OSTI2025

TEX-Chlorine Assemblies: Highly Enriched Uranium Plates with Sodium Chloride Absorbers Using Polyethylene Moderator and Polyethylene Reflector

This evaluation documents highly enriched uranium (HEU) experimental critical configurations with polyethylene moderators and sodium chloride absorbers conducted as part of the United States Nuclear Criticality Safety Program’s Thermal/Epithermal eXperiments (TEX) program. HEU-MET-MIXED-021 provides the benchmark evaluation of five TEX experiments designed to establish baseline configurations with HEU Jemima plates moderated by high density polyethylene (HDPE). The TEX-HEU experiments were designed to cover five different fission energy regimes by varying the thickness of the interstitial HDPE moderator, with varying fractions of thermal, intermediate, and fast fissions, and to be easily modified to accommodate test materials of interest. HEU-MET-INTER-013 documents the first TEX-HEU variation, incorporating hafnium in seven different experimental configurations. This evaluation covers an additional variant that incorporates absorber plates of compacted high-purity sodium chloride salt. These experiments were motivated by a criticality safety need for validation data for uranium purification by means of electrorefining with chloride salts, especially thermal and intermediate energy configurations resulting from moderator upset conditions, and their design was optimized by matching sensitivity profiles from application cases. All three experimental configurations are judged to be acceptable as benchmark cases. The main parameter varied between the configurations is the thickness of the polyethylene moderators and the sodium chloride absorbers between the HEU plates. Varying the thickness of the polyethylene tunes the neutron energy spectrum between majority thermal (Case 1 and 2) and intermediate (Case 3). The fission fractions, presented in Table 1, are determined calculationally. Case 3 is cross listed as HEU-MET-INTER-014.

42 ENGINEERING↗
DOE OSTI2026

Lithium–Divertor Interactions and Helium/Hydrogen Trapping in Lithiated Metals (Final Technical Report)

The goal of this project was to develop a fundamental understanding of helium and hydrogen behavior in lithium, both in bulk and at interfaces with tungsten, in order to inform the design of lithium based plasma facing components for fusion devices. Over the course of the award, the project produced the first comprehensive, peer reviewed dataset describing helium energetics, migration behaviors, and defect interactions in lithium. The research demonstrated that helium behaves in ways not previously observed in any other body centered cubic (BCC) metal: its interstitial configurations are more stable than substitutional ones, and its migration barriers are extraordinarily low, in some cases more than an order of magnitude below those in tungsten or iron. These discoveries reveal that helium in lithium diffuses so rapidly that its transport may be dominated by translational motion rather than the vibrationally activated mechanisms that underpin conventional solid state diffusion. This work lays a scientific foundation for understanding gas retention, bubble formation, and wall evolution in lithium based fusion environments and provides new computational tools, most notably a newly developed Li–He interatomic potential, for advancing future modeling efforts.

36 MATERIALS SCIENCE↗