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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Defect control strategies for Al 1- x Gd x N alloys

Tetrahedrally bonded III-N and related alloys are useful for a wide range of applications from optoelectronics to dielectric electromechanics. Heterostructural AlN-based alloys offer unique properties for piezoelectrics, ferroelectrics, and other emerging applications. Atomic-scale point defects and impurities can strongly affect the functional properties of materials, and therefore, it is crucial to understand the nature of these defects and the mechanisms through which their concentrations may be controlled in AlN-based alloys. In this study, we employ density functional theory with alloy modeling and point defect calculations to investigate native point defects and unintentional impurities in Al 1-x Gd x N alloys. Among the native defects that introduce deep midgap states, nitrogen vacancies (V N ⁠) are predicted to be in the highest concentration, especially under N-poor growth conditions. We predict and experimentally demonstrate that V N formation can be suppressed in thin films through growth in N-rich environments. We also find that Al 1-x Gd x N alloys are prone to high levels of unintentional O incorporation, which indirectly leads to even higher concentrations of deep defects. Growth under N-rich/reducing conditions is predicted to minimize and partially alleviate the effects of O incorporation. The results of this study provide valuable insights into the defect behavior in wurtzite nitride-based alloys, which can guide their design and optimization for various applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Low-symmetry vacancy-related spin qubit in hexagonal boron nitride

Abstract Point defect qubits in semiconductors have demonstrated their outstanding capabilities for high spatial resolution sensing generating broad multidisciplinary interest. Hexagonal boron nitride (hBN) hosting point defect qubits have recently opened up new horizons for quantum sensing by implementing sensing foils. The sensitivity of point defect sensors in hBN is currently limited by the linewidth of the magnetic resonance signal, which is broadened due to strong hyperfine couplings. Here, we report on a vacancy-related spin qubit with an inherently low symmetry configuration, the VB2 center, giving rise to a reduced magnetic resonance linewidth at zero magnetic fields. The VB2 center is also equipped with a classical memory that can be utilized for storing population information. Using scanning transmission electron microscopy imaging, we confirm the existence of the VB2 configuration in free-standing monolayer hBN.

Chemistry↗
DOE OSTI2014

Elementary model of severe plastic deformation by KoBo process

Self-consistent model of generation, interaction, and annihilation of point defects in the gradient of oscillating stresses is presented. This model describes the recently suggested method of severe plastic deformation by combination of pressure and oscillating rotations of the die along the billet axis (KoBo process). Model provides the existence of distinct zone of reduced viscosity with sharply increased concentration of point defects. This zone provides the high extrusion velocity. Presented model confirms that the Severe Plastic Deformation (SPD) in KoBo may be treated as non-equilibrium phase transition of abrupt drop of viscosity in rather well defined spatial zone. In this very zone, an intensive lateral rotational movement proceeds together with generation of point defects which in self-organized manner make rotation possible by the decrease of viscosity. The special properties of material under KoBo version of SPD can be described without using the concepts of nonequilibrium grain boundaries, ballistic jumps and amorphization. The model can be extended to include different SPD processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Evolution of dislocation loops and voids in post-irradiation annealed ThO 2 : A combined in-situ TEM and cluster dynamics investigation

The effect of isochronal annealing on the evolution of dislocation loop and void population in proton irradiated ThO 2 has been investigated. Post-irradiation annealing in other actinide oxides like UO 2 shows significant loop coarsening. ThO 2 samples were irradiated with 2 MeV protons up to a dose of 0.1 dpa at 600°C. Post-irradiation isochronal annealing was performed at 600, 800, 1000 and 1100°C for 1 h at each temperature using in-situ TEM. Only faulted 1/3<111> type dislocation loops were observed, and their sizes and distribution were characterized. Further, the population of self-interstitial atom (SIA) dislocation loops did not show any significant growth and coarsening. Additionally, nanometric voids were observed at annealing temperatures of 1000 and 1100°C. Using cluster dynamics (CD), we have studied the nucleation and growth of point defects and defect clusters, i.e., SIA prismatic dislocation loops and nanometric and sub-nanometric voids in proton irradiated ThO 2 . The CD model was further utilized to predict the growth and coarsening of loops and voids during isochronal annealing at the experimental and higher temperatures. The model did not predict significant SIA loop growth which closely corresponds to the TEM observations. CD predicted SIA loop coarsening is insignificant even at high annealing temperature of 1500°C because the model only considers the growth of defect clusters by absorption of like point defects, i.e., SIA loops absorb interstitials and voids absorb vacancies, and cannot account for their migration and coalescence due to elastic interaction. The CD model also predicts the evolution of nanometric voids having mean size within the error bounds of TEM observations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Determination of Thermal Expansion, Defect Formation Energy, and Defect-Induced Strain of α-U Via ab Initio Molecular Dynamics

Uranium (U) is often alloyed with molybdenum (Mo) or zirconium (Zr) in order to stabilize its high-temperature body-centered cubic phase for use in nuclear reactors. However, in all metallic fuel forms, the α phase of U remains in some fraction. This phase decomposition due to temperature or compositional variance can play an outsized role on fuel performance and microstructural evolution. Relatively little is known about fundamental point defect properties in α -U at non-zero temperatures, from either computational or experimental studies. This work performs the first thorough evaluation of the α phase of U via ab initio molecular dynamics (AIMD). A number of thermophysical properties are calculated as a function of temperature, including equilibrium lattice parameters, thermal expansion, and heat capacity. These results indicate a two-region behavior, with the transition at 400 K. The thermal expansion/contraction in the a / b direction occurs rapidly from 100 up to 400 K, after which a more linear and gradual change in the lattice constant takes place. The volumetric expansion matches experiments quantitatively, but the individual lattice constant expansion only matches experiments qualitatively. Point defect formation energies and induced lattice strains are also determined as a function of temperature, providing insight on defect populations and the fundamentals of irradiation growth in α -U. Interstitials induce significantly more strain than vacancies, and the nature of that strain is highly dependent on the individual lattice directions. The direction of point defect-induced lattice strain is contrary to the irradiation growth behavior of α -U. This work shows that isolated point defects cannot be the primary driving force responsible for the significant irradiation-induced growth of α -U observed experimentally.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Effect of Production Bias on Radiation-Induced Segregation in Ni-Cr Alloys

We present an in-depth investigation into the Radiation-Induced Segregation (RIS) phenomenon in Ni-Cr alloys. All the pivotal factors affecting RIS such as surface’s absorption efficiency, grain size, production bias, dose rate, temperature, and sink density were systematically studied. Through comprehensive simulations, the individual and collective impacts of these factors were analyzed, enabling a refined understanding of RIS. A notable finding was the significant influence of production bias on point defects’ interactions with grain boundaries/surfaces, thereby playing a crucial role in RIS processes. Production bias alters the neutrality of these interactions, leading to a preferential absorption of one type of point defect by the boundary and consequent establishment of distinct surface-mediated patterns of point defects. These spatial patterns further result in non-monotonic spatial profiles of solute atoms near surfaces/grain boundaries, corroborated by experimental observations. In particular, a positive production bias, signifying a higher production rate of vacancies over interstitials, drives more Cr depletion at the grain boundary. Moreover, a temperature-dependent production bias must be considered to recover the experimentally reported dependence of RIS on temperature. The severity of radiation damage and RIS becomes more pronounced with increased production bias, dose rate, and grain size, while high temperatures or sink density suppress the RIS severity. Model predictions were validated against experimental data, showcasing robust qualitative and quantitative agreements. The findings pave the way for further exploration of these spatial dependencies in subsequent studies, aiming to augment the comprehension and predictability of RIS processes in alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Radiation-induced Swelling and Microcracking in SiC Cladding for LWRs

After the Fukushima accident in 2011, SiC has attracted considerable attention as a potential material for fuel cladding that can offer increased accident tolerance in light water reactors (LWRs) compared to zircaloy cladding. Existing measurements on nuclear grade SiC/SiC composites made of high-purity, stoichiometric SiC have already shown very good radiation tolerance in various harsh environments. However, there are a number of challenges that need to be addressed before SiC composites can be successfully used in LWR technologies. One of them is irradiation-induced swelling, which can lead to development of significant stresses in the matrix, followed by microcracking and subsequent release of fission products. Models of irradiation-induced swelling had been largely empirical and therefore they cannot be used to predict the microstructural dependence of microcracking. Existing models are also limited by the lack of understanding of defects that form due to irradiation in the range of temperatures relevant to fuel cladding in LWRs (<1000°C). Many of the defects in this regime of temperature are too small to be detected with traditional transmission electron microscopy (TEM) techniques. In fact the defects observed in traditional TEM account only for 10-45% of the swelling measured in irradiated SiC. Here, we developed a multi-scale simulation methodology combined with state of the art experimental imaging techniques based on aberration corrected scanning transmission electron microscopy (STEM) to provide a scientific basis for predictive models of radiation swelling and microcracking in SiC. Specifically, we have developed a phase field fracture model that predicts microcrack initiation and growth in polycrystalline SiC. The model accounts for single crystal anisotropy, including anisotropy in the elastic constants and anisotropic surface energy. It also considers the reduced fracture strength of grain boundaries. The model was implemented using the MARMOT mesoscale nuclear materials tool. We have parameterized the model for SiC using molecular dynamics simulation results. The model has been verified using single crystal, bicrystal, and polycrystal examples. Swelling model has also been developed based on cluster dynamics simulations of defect evolution in SiC. We found that point defects and small defect clusters have a significant contribution to swelling. This finding is important because point defects and very small defect clusters are not visible in experiments (e.g., in TEM). Combined modeling and experiments can bring critical insights into how swelling depends on irradiation conditions and the microstructure. In situ nanoindentation tests and ex situ nanoindentation tests were performed on assynthesized 3C-SiC and 3C-SiC irradiated under different radiation conditions. Without radiation, bend contour movement and residual bend contours after indentation demonstrate some room temperature plastic flow and residual plastic deformation. Plastic deformation recovery is also observed on unirradiated samples during unloading. Radiation-induced embrittlement is demonstrated by differences in crack geometry in in situ tests, and is consistent with ex situ test results. Failure by single, straight, cracks indicates decreased fracture toughness due to irradiation in 3C-SiC. Future work includes coupling of the swelling and fracture models and development of a master equation that can be used in the BISON code.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Model for conductivity compensation of moderately doped n- and p-4H-SiC by high-energy electron bombardment

The model of conductivity compensation in SiC under irradiation with high-energy electrons is presented. The following processes are considered to cause a decrease in the free carrier concentration: (i) formation of deep traps by intrinsic point defects, Frenkel pairs produced by irradiation; (ii) 'deactivation' of the dopant via formation of neutral complexes including a dopant atom and a radiation-induced point defect; and (iii) formation of deep compensating traps via generation of charged complexes constituted by a dopant atom and a radiation-induced point defect. To determine the compensation mechanism, dose dependences of the deep compensation of moderately doped SiC (CVD) under electron irradiation have been experimentally studied. It is demonstrated that, in contrast to n-FZ-Si, moderately doped SiC (CVD) exhibits linear dependences (with a strongly nonlinear dependence observed for Si). Therefore, the conductivity compensation in silicon carbide under electron irradiation occurs due to deep traps formed by primary radiation defects (vacancies and interstitial atoms) in the silicon and carbon sublattices. It is known that the compensation in silicon is due to the formation of secondary radiation defects that include a dopant atom. It is shown that, in contrast to n-SiC (CVD), primary defects in only the carbon sublattice of moderately doped p-SiC (CVD) cannot account for the compensation process. In p-SiC, either primary defects in the silicon sublattice or defects in both sublattices are responsible for the conductivity compensation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

High-energy radiation damage in zirconia: Modeling results

Zirconia is viewed as a material of exceptional resistance to amorphization by radiation damage, and consequently proposed as a candidate to immobilize nuclear waste and serve as an inert nuclear fuel matrix. Here, we perform molecular dynamics simulations of radiation damage in zirconia in the range of 0.1–0.5 MeV energies with account of electronic energy losses. We find that the lack of amorphizability co-exists with a large number of point defects and their clusters. These, importantly, are largely isolated from each other and therefore represent a dilute damage that does not result in the loss of long-range structural coherence and amorphization. We document the nature of these defects in detail, including their sizes, distribution, and morphology, and discuss practical implications of using zirconia in intense radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Molecular dynamics simulations of radiation cascade evolution near cellular dislocation structures in additively manufactured stainless steels

The dislocation dense cellular structures observed in additively manufactured (AM) stainless steels can allow these materials to have enhanced strength and ductility compared to conventionally manufactured materials. Effective design of radiation resistant materials often necessitates creating microstructures containing of a high density of dislocations that act as sinks for radiation induced defects. This work uses molecular dynamics simulations to study the impact of pre-existing defects on radiation damage in stainless steel 316L fabricated by the laser powder bed fusion process. The evolution of synthetically generated dislocations in a crystal system in response to multiple radiation collision cascades suggest that dislocation dense regions reduce the probability of surviving point defects forming clusters. This finding seems to result from the dislocation cores’ ability to absorb point defects, thereby limiting the formation of clusters during the recombination phase. However, after successive cascades, the ability of the dislocation entanglement to prevent defect formation is diminished and defect cluster formation trends to an equilibrium. Accordingly, it is hypothesized that in an experimental setting the dislocation cells will initially act as neutral sinks for point defects, potentially delaying the onset of radiation damage effects; but, these structures will be degraded due to radiation-enhanced diffusion and lose their effectiveness at doses above 1.5–2 displacements per atom. Nevertheless, the ability to produce complex and feature-specific microstructures suggests promise for the design of radiation tolerant materials using AM methods.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dislocation loop bias and void swelling in irradiated α-iron from mesoscale and atomistic simulations

Abstract Dislocation loops are ubiquitous in irradiated materials, and dislocation loop bias plays a critical role in void swelling. However, due to complicated interactions between dislocation loops and point defects, it is challenging to evaluate the bias factors of dislocation loops. Here, we determine the bias of sessile < 100 > loops in α-iron using a recently developed atomistic approach based on the lifetime of point defects. We establish a mechanistic understanding of the loop interaction based on the diffusion tendency of point defects near the loop core region. Mobile self-interstitial atoms tend to be absorbed from the edge of the loop, and a trapping region perpendicular to the habit plane of the loop exists. The dislocation loop bias is found to be substantially lower than those of straight dislocations in α-iron and should be included in swelling rate estimates. With the obtained sink strength and bias values, agreement is achieved with experimental results for both absolute values and temperature dependence.

Yu, Ziang↗
DOE OSTI2015

Characterization of swift heavy ion irradiation damage in ceria

We have examined microstructural evolution in irradiated ceria (CeO2) using swift heavy ion irradiation, electron microscopy, and atomistic simulation. CeO2, a UO2 fuel surrogate, was irradiated with gold ions at an energy of 1 GeV to fluences up to 1x1014 ions/cm2. Transmission electron microscopy accompanied by electron energy loss spectroscopy showed that the ion tracks were of similar size at all fluences, and that there was no chemical change in the ion track core. Classical molecular dynamics simulations of thermal spikes in CeO2 with energy deposition of 12 and 36 keV/nm show damage consisting of isolated point defects at the lower energy and defect clusters at 36 keV/nm, with no amorphization at either energy. Inferences are drawn from modeling about density changes in the ion track and the formation of interstitial loops that shed light on features observed by electron microscopy of swift heavy ion irradiated ceria.

Yablinsky, Clarissa↗
DOE OSTI2014

High resolution measurements supported by electronic structure calculations of two naphthalene derivatives: [1,5]- and [1,6]-naphthyridine—Estimation of the zero point inertial defect for planar polycyclic aromatic compounds

Polycyclic aromatic hydrocarbons (PAHs) molecules are suspected to be present in the interstellar medium and to participate to the broad and unresolved emissions features, the so-called unidentified infrared bands. In the laboratory, very few studies report the rotationally resolved structure of such important class of molecules. In the present work, both experimental and theoretical approaches provide the first accurate determination of the rotational energy levels of two diazanaphthalene: [1,5]- and [1,6]-naphthyridine. [1,6]-naphthyridine has been studied at high resolution, in the microwave (MW) region using a Fourier transform microwave spectrometer and in the far-infrared (FIR) region using synchrotron-based Fourier transform spectroscopy. The very accurate set of ground state (GS) constants deduced from the analysis of the MW spectrum allowed the analysis of the most intense modes in the FIR (ν{sub 38}-GS centered at about 483 cm{sup −1} and ν{sub 34}-GS centered at about 842 cm{sup −1}). In contrast with [1,6]-naphthyridine, pure rotation spectroscopy of [1,5]-naphthyridine cannot be performed for symmetry reasons so the combined study of the two intense FIR modes (ν{sub 22}-GS centered at about 166 cm{sup −1} and ν{sub 18}-GS centered at about 818 cm{sup −1}) provided the GS and the excited states constants. Although the analysis of the very dense rotational patterns for such large molecules remains very challenging, relatively accurate anharmonic density functional theory calculations appeared as a highly relevant supporting tool to the analysis for both molecules. In addition, the good agreement between the experimental and calculated infrared spectrum shows that the present theoretical approach should provide useful data for the astrophysical models. Moreover, inertial defects calculated in the GS (Δ{sub GS}) of both molecules exhibit slightly negative values as previously observed for planar species of this molecular family. We adjusted the semi-empirical relations to estimate the zero-point inertial defect (Δ{sub 0}) of polycyclic aromatic molecules and confirmed the contribution of low frequency out-of-plane vibrational modes to the GS inertial defects of PAHs, which is indeed a key parameter to validate the analysis of such large molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Effects of defect clustering on optical properties of GaN by single and molecular ion irradiation

The effects of irradiation by F, P, and PF{sub 4} on optical properties of GaN were studied experimentally and by atomistic simulations. Additionally, the effect of Ag was studied by simulation. The irradiation energy was 0.6 keV/amu for all projectiles. The measured photoluminescence (PL) decay time was found to be decreasing faster when irradiation was done by molecular ion compared to light ion irradiation. The PL decay time change is connected with the types of defect produced by different projectiles. Simulation results show that the light ions mainly produce isolated point defects while molecular and heavy ions produce clusters of point defects. The total amount of defects produced by the PF{sub 4} projectile was found to be very close to the sum of all defects produced in five individual cascades started by one P and four F single ions. This and the similar depth profiles of damage produced by molecular and light ion irradiations suggest that the defect clusters are one of the important reasons for fast PL decay. Moreover, the simulations of irradiation by Ag ions, whose mass is close to the mass of the PF{sub 4} molecule, showed that the produced defects are clustering in even bigger conglomerates compared to PF{sub 4} case. The latter has a tendency to split in the pre-surface region, reducing on average the density of the collision cascade.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Imaging dark charge emitters in diamond via carrier-to-photon conversion

The application of color centers in wide-bandgap semiconductors to nanoscale sensing and quantum information processing largely rests on our knowledge of the surrounding crystalline lattice, often obscured by the countless classes of point defects the material can host. Here, we monitor the fluorescence from a negatively charged nitrogen-vacancy (NV – ) center in diamond as we illuminate its vicinity. Cyclic charge state conversion of neighboring point defects sensitive to the excitation beam leads to a position-dependent stream of photo-generated carriers whose capture by the probe NV – leads to a fluorescence change. This “charge-to-photon” conversion scheme allows us to image other individual point defects surrounding the probe NV, including nonfluorescent “single-charge emitters” that would otherwise remain unnoticed. Given the ubiquity of color center photochromism, this strategy may likely find extensions to material systems other than diamond.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

The Defects Genome of Janus Transition Metal Dichalcogenides

2D Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal polarization field within the monolayer. While efforts are made to achieve high-quality Janus monolayers, the existing methods rely on highly energetic processes that introduce unwanted grain-boundary and point defects with still unexplored effects on the material's structural and excitonic properties Through high-resolution scanning transmission electron microscopy (HRSTEM), density functional theory (DFT), and optical spectroscopy measurements; this work introduces the most encountered and energetically stable point defects. It establishes their impact on the material's optical properties. HRSTEM studies show that the most energetically stable point defects are single (V S and V Se ) and double chalcogen vacancy (V S −V Se ), interstitial defects (Mi), and metal impurities (MW) and establish their structural characteristics. DFT further establishes their formation energies and related localized bands within the forbidden band. Cryogenic excitonic studies on h-BN-encapsulated Janus monolayers offer a clear correlation between these structural defects and observed emission features, which closely align with the results of the theory. Finally, the overall results introduce the defect genome of Janus TMDs as an essential guideline for assessing their structural quality and device properties.

2D materials↗
DOE OSTI2016

Kinetic Interaction of Uranium Vacancies and Dislocations in UO 2

Understanding how point defects and defect clusters interact with dislocations in urania is important for a number of phenomena. For example, dislocations are one (of many) trap sites in the fuel where fission gases may accumulate and ultimately nucleate fission gas bubbles. Further, some creep mechanisms are governed by the flow of point defects to dislocations. Thus, for a variety of reasons, it is important to examine how dislocations attract and accelerate the kinetics of point defects.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2012

The role of atomic structure on grain boundary-defect interactions in Cu

We investigate the role that the atomic structure of grain boundaries in Cu has in the interaction with point defects produced during irradiation. We focus on three aspects of defect-boundary interaction: how defects interact with pristine boundaries, how boundaries modify defect production during collision cascades, and how defects interact with damaged boundaries. We find that there are generic features common to most boundaries, including biased absorption of interstitials over vacancies during collision cascades and strong interactions with vacancies for interstitial-loaded boundaries. However, we find that the magnitude of these behaviors depends strongly on the atomic structure of the boundary. In particular, the biased absorption is much stronger for a high angle twist boundary and smallest for a more general twist-asymmetric tilt boundary. Further, the strength of defect-boundary interactions is also sensitive to the boundary structure. We conclude that the sink strength of grain boundaries for interacting with point defects is not an intrinsic property of the boundary but rather depends on the irradiation condition through the absorbed defect content at the boundary.

36 MATERIALS SCIENCE↗