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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Tunable Thermal Transport across Interfaces via Phonon Engineering

The influence of He ion radiation on GaAs thermal conductivity was investigated using TDTR and the PGM. We found that damage in the shallow defect only regions of the radiation profile scattering phonons with a frequency to the fourth dependence due to randomly distributed Frankel pairs. Damage near the end of range however, scatters phonons with a second order frequency dependence due to the cascading defects caused by the rapid radiation energy loss at the end of range resulting in defect clusters. Using the PGM and experimental thermal conductivity trends it was then possible to estimate the defect recombination rate and size of defect clusters. The methodology developed here results in a powerful tool for interrogating radiation damage in semiconductors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

A Code of Radiation Damage by Gamma - Paper 62

In recent years, the study of radiation damage of materials has seen a thrust because of the expectation of the high rate of radiation damage in fusion reactors, accelerator driven sub critical systems and damage of a control system of space vehicles by the high energy neutrons and gamma showers. Embrittlement of reactor vessels, corrosion of steel and swelling of fuel rods are the well known empirical examples of severe radiation damage. It is also realized that damage by high energy gammas is in no way insignificant, and it is equivalent to the damage by the neutrons. Secondly, value addition of certain materials like enhancement of electrical resistance, mechanical strength, color enhancement of precious stones on irradiation by neutrons and gammas and polymerization in the presence of gamma radiation add to the necessity of a Monte Carlo (MC) code of radiation damage in a wide range of energy. The JAIPU code, for the study of radiation damage by neutrons up to 10 MeV energy, incorporates features like development of secondary atomic cascade and PKA energy corrected for the ionization lose and production of Frenkel pair. MC estimation of both the primary and secondary displacements has been compared with the Frenkel pairs calculated using the NRT model. In the present work, JAIPU code is extended for irradiation of materials by high energy gammas. Here cascade generated by the incident gamma produces electrons by way of photo-electric, Compton and pair production until it is absorbed. The recoiled Frenkel pairs produced in electron + atom collision have been considered for the purpose of atomic cascade. Standard cross section libraries for gamma and electron interaction are used while for atom + atom collision we have made use of the IOTA code. In addition, in the code, the lattice structure of the irradiated material is simulated to know the positions of the photon interactions with atoms and the energy of electron it adds an extra feature of the position and size of the voids and the clusters produced on irradiation. The code has the possibility of calculation of 'absorbed radiation dose' and 'KERMA' and the interatomic distances of the displaced atoms. It may be pointed out that the code uses only the MC simulation of the number of displacements unlike several other approaches where the NRT model with PKA energy is used for gross estimation of the number of the displaced atoms. Thus, the code keeps an account of the positions of displaced atoms for the in-depth modification of the irradiated material. 1 MeV gamma seems to damage Fe up to several millimeters of its depth and this is mostly by the recoiled Compton electrons than photo electrons. The code is in the developmental stage and it has the capability of applications in the developing field of Radiology besides the shielding and other studies of radiation damage. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Quantum Molecular Charge-Transfer Model for Multistep Auger–Meitner Decay Cascade Dynamics

The fragmentation of molecular cations following inner-shell decay processes in molecules containing heavy elements underpins the X-ray damage effects observed in X-ray scattering measurements of biological and chemical materials, as well as in medical applications involving Auger electron-emitting radionuclides. Traditionally, these processes are modeled using simulations that describe the electronic structure at an atomic level, thereby omitting molecular bonding effects. This work addresses the gap by introducing a novel approach that couples Auger–Meitner decay to nuclear dynamics across multiple decay steps, by developing a decay spawning dynamics algorithm and applying it to potential energy surfaces characterized with ab initio molecular dynamics simulations. We showcase the approach on a model decay cascade following K-shell ionization of IBr and subsequent Kβ fluorescence decay. We examine two competing channels that undergo two decay steps, resulting in ion pairs with a total 3+ charge state. This approach provides a continuous description of the electron transfer dynamics occurring during the multistep decay cascade and molecular fragmentation, revealing the combined inner-shell decay and charge transfer time scale to be approximately 75 fs. In conclusion, our computed kinetic energies of ion fragments show good agreement with experimental data.

Ab initio molecular dynamics↗
DOE OSTI2018

Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC

We report a statistical analysis of sizes and compositions of clusters produced in cascades during irradiation of SiC. The results are obtained using molecular dynamics (MD) simulations of cascades caused by primary knock-on atoms (PKAs) with energies between 10 eV and 50 keV. The results are averaged over six crystallographic directions of the PKA and integrated over PKA energy spectrum derived from the Stopping and Range of Ions in Matter (SRIM) code. Specific results are presented for 1 MeV Kr ion as an example of an impinging particle. We find that distributions of cluster size n for both vacancies and interstitials obey a power law f = A/n S and these clusters are dominated by carbons defects. The fitted values of A and S are different than values reported for metals, which can be explained through different defect energetics and cascade morphology between the two classes of materials. In SiC, the average carbon ratio for interstitial clusters is 91.5%, which is higher than the ratio of C in vacancy clusters, which is 85.3%. Size and composition distribution of in-cascade clusters provide a critical input for long-term defect evolution models.

36 MATERIALS SCIENCE↗
NASA NTRS1973

Comparative evaluation of ERTS-A imagery for resource inventory in land use planning

There are no author-identified significant results in this report. Evaluation has begun on ERTS-1 imagery of Crook County for use in landform interpretation and geologic mapping and interpretation. Outside of Crook County the geology team has been impressed by the display of fault patterns in southeastern Oregon and has begun preliminary analyses of these. Using the color combiner a complete timber type map of (1) all the forest land within Crook County, and (2) all the Ochoco National Forest has been completed. The timber types consist of five density classes which are correlated with different species compositions as the first step in the multistage forest inventory. Using the ERTS magnetic tape data the computer center has produced a 12 by 25 mile strip printout of bands 5, 6, and 7. The computer printouts are to be analyzed for different timber types and possible insect damage. Other results are: (1) limited number of clearcuts in eastern Oregon and in Cascades evident; (2) positive transparencies of band 5 appear to be too dark for maximum information of forested areas; and (3) much more information in the computer printouts of bands 6 and 7, than 5, when analyzing forest conditions.

Simonson, G. H.↗
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

DefectTrack: a deep learning-based multi-object tracking algorithm for quantitative defect analysis of in-situ TEM videos in real-time

Abstract In-situ irradiation transmission electron microscopy (TEM) offers unique insights into the millisecond-timescale post-cascade process, such as the lifetime and thermal stability of defect clusters, vital to the mechanistic understanding of irradiation damage in nuclear materials. Converting in-situ irradiation TEM video data into meaningful information on defect cluster dynamic properties (e.g., lifetime) has become the major technical bottleneck. Here, we present a solution called the DefectTrack , the first dedicated deep learning-based one-shot multi-object tracking (MOT) model capable of tracking cascade-induced defect clusters in in-situ TEM videos in real-time. DefectTrack has achieved a Multi-Object Tracking Accuracy (MOTA) of 66.43% and a Mostly Tracked (MT) of 67.81% on the test set, which are comparable to state-of-the-art MOT algorithms. We discuss the MOT framework, model selection, training, and evaluation strategies for in-situ TEM applications. Further, we compare the DefectTrack with four human experts in quantifying defect cluster lifetime distributions using statistical tests and discuss the relationship between the material science domain metrics and MOT metrics. Our statistical evaluations on the defect lifetime distribution suggest that the DefectTrack outperforms human experts in accuracy and speed.

42 ENGINEERING↗
DOE OSTI2026

Grain Boundary Effects on Radiation Damage and Tritium Diffusion in Li–Al–O Ceramics from Molecular Dynamics and Experiments

Understanding irradiation damage and tritium transport in LiAlO2 ceramics is essential for their deployment in tritium-producing burnable absorber rods (TPBARs). Grain boundaries (GBs) play an important role in governing radiation response and tritium transport in LiAlO2 and its secondary phase LiAl5O8. Using molecular dynamics simulations, we investigated defect evolution and tritium diffusion during displacement cascades in single-crystal and bicrystal LiAlO2 and LiAl5O8 at 600 K. The results reveal that GBs suppress the damage in the LiAlO2 bicrystals as compared to single crystals, via interstitial emission. The effect is more pronounced for Li defects, than for Al and O. In LiAl5O8 the damage reduction due to introduction of GB is less pronounced overall. Tritium diffusion coefficients at GBs are higher by factors of 2–10 relative to diffusion inside grain bulk. The effect is particularly pronounced in LiAlO2, where S5, S17, and S25 GBs promote rapid tritium transport, whereas LiAl5O8 exhibits slower diffusion due to reduced free volume at its GBs. These findings evince a trade-off that while GBs mitigate radiation damage by absorbing interstitials, they simultaneously provide fast pathways for tritium migration which is not desirable for TPBAR application. The mechanistic insights gained here establish a foundation for microstructural design strategies to balance radiation tolerance and tritium retention in ceramic breeder materials.

Roy, Ankit↗
DOE OSTI2017

Radiation damage free ghost diffraction with atomic resolution

The x-ray free electron lasers can enable diffractive structural determination of protein nanocrystals and single molecules that are too small and radiation-sensitive for conventional x-ray diffraction. However the electronic form factor may be modified during the ultrashort x-ray pulse due to photoionization and electron cascade caused by the intense x-ray pulse. For general x-ray imaging techniques, the minimization of the effects of radiation damage is of major concern to ensure reliable reconstruction of molecular structure. Here in this paper, we show that radiation damage free diffraction can be achieved with atomic spatial resolution by using x-ray parametric down-conversion and ghost diffraction with entangled photons of x-ray and optical frequencies. We show that the formation of the diffraction patterns satisfies a condition analogous to the Bragg equation, with a resolution that can be as fine as the crystal lattice length scale of several Ångstrom. Since the samples are illuminated by low energy optical photons, they can be free of radiation damage.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

MD simulation of plastic deformation nucleation in stressed crystallites under irradiation

The investigation of plastic deformation nucleation in metals and alloys under irradiation and mechanical loading is one of the topical issues of materials science. Specific features of nucleation and evolution of the defect system in stressed and irradiated iron, vanadium, and copper crystallites were studied by molecular dynamics simulation. Mechanical loading was performed in such a way that the modeled crystallite volume remained unchanged. The energy of the primary knock-on atom initiating a cascade of atomic displacements in a stressed crystallite was varied from 0.05 to 50 keV. It was found that atomic displacement cascades might cause global structural transformations in a region far larger than the radiation-damaged area. These changes are similar to the ones occurring in the process of mechanical loading of samples. They are implemented by twinning (in iron and vanadium) or through the formation of partial dislocation loops (in copper).

36 MATERIALS SCIENCE↗
DOE OSTI2019

Radiation Tolerance and Mechanical Properties of Nanostructured Amorphous-Ceramic/Metal Composites

The objective of this work was to use a radically non-traditional approach to design amorphous-ceramic/metal composites for service in extreme irradiation environments. The project was built on a strong integration among four research teams for materials synthesis and characterization, ion irradiation, mechanical evaluation, and atomic scale modeling. Rather than try to prevent microstructure changes in polycrystalline aggregates, the research team worked to evolve composite systems where one of the constituents is intentionally synthesized in a non-crystalline or “amorphous” state. Because amorphous materials possess no translational symmetry, such alloys do not contain conventional crystal defects such as vacancies, interstitials, or dislocations. These materials offer the possibility of eliminating the root cause responsible for radiation damage in polycrystalline solids - namely the production of point defects and clusters thereof in collision cascades - and could serve as the basis for developing a new class of structural materials with unprecedented resistance to radiation. The amorphous alloys were used to develop advanced amorphous-ceramic/metal composites with greatly improved radiation tolerance and stability above 500oC, and improved mechanical performance by combining the good properties of amorphous materials (high strength and elastic limit) with those of crystalline materials (high toughness, strain hardening). The ceramic component of the composite consisted of a high crystallization temperature and radiation tolerant amorphous alloy composed of Si-O-C, silicon oxycarbide, while the metal layer was Fe and Fe(Cr), chosen to serve as model materials for steel. A prime hypothesis that drove this work is that the composite interface, together with the composite constituents, would provide significantly enhanced radiation tolerance, similar to or superior to those observed in metallic nanolayered structures, in a more engineering relevant material system. As our experimental data and modeling show, we have successfully developed a new class of ceramic/metal composites that can be adapted for engineering applications, thus significantly impacting improved materials performance for advanced nuclear reactors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of differently oriented interlayer phases on the radiation damage of Inconel-$\mathrm{Ni}$ multimetallic layered composite

Multimetallic layered composites (MMLCs) have shown an excellent potential for application under extreme environments, e.g., accident-tolerant fuel cladding, because of their low oxidation tendency and high corrosion resistance. Interfacial phases or complexions in nanocrystalline materials accelerate the annihilation of defects and enhance the radiation resistance of materials, making MMLCs with engineered interlayer phases compelling to deploy in extreme conditions. However, implementation of MMLCs in full capacity remained a challenge due to a lack of fundamental understanding of the underlying mechanisms governing the characteristics of the interface between the metallic layers. The precise role of interlayer phases in MMLCs and their interaction with defects, specifically under extreme conditions, is still unexplored. Pursuing atomistic simulations for various Inconel-Ni MMLCs model materials, we revealed accelerated defect mobility in interlayers with larger crystalline misorientation and the inverse relationship between the interface sink strength to the misorientation angle. Furthermore, we found a linear relation between interlayer misorientation angle with the density of radiation-induced defects and radiation enhanced displacements. So, our results indicate that radiation-induced material degradation is accelerated by the higher defect formation tendency of MMLCs with a high-angle interlayer interface.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Toxicological and pharmacological concerns on oxidative stress and related diseases

Although reactive oxygen species (ROS) such as superoxide, hydrogen peroxide and hydroxyl radical are generated as the natural byproduct of normal oxygen metabolism, they can create oxidative damage via interaction with bio-molecules. The role of oxidative stress as a remarkable upstream part is frequently reported in the signaling cascade of inflammation as well as chemo attractant production. Even though hydrogen peroxide can control cell signaling and stimulate cell proliferation at low levels, in higher concentrations it can initiate apoptosis and in very high levels may create necrosis. So far, the role of ROS in cellular damage and death is well documented with implicating in a broad range of degenerative alterations e.g. carcinogenesis, aging and other oxidative stress related diseases (OSRDs). Reversely, it is cleared that antioxidants are potentially able to suppress (at least in part) the immune system and to enhance the normal cellular protective responses to tissue damage. In this review, we aimed to provide insights on diverse OSRDs, which are correlated with the concept of oxidative stress as well as its cellular effects that can be inhibited by antioxidants. Resveratrol, angiotensin converting enzyme inhibitors, angiotensin receptor blockers, statins, nebivolol and carvedilol, pentaerythritol tetranitrate, mitochondria-targeted antioxidants, and plant-derived drugs (alone or combined) are the potential medicines that can be used to control OSRD.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Primary radiation damage in bone evolves via collagen destruction by photoelectrons and secondary emission self-absorption

X-rays are invaluable for imaging and sterilization of bones, yet the resulting ionization and primary radiation damage mechanisms are poorly understood. Here we monitor in-situ collagen backbone degradation in dry bones using second-harmonic-generation and X-ray diffraction. Collagen breaks down by cascades of photon-electron excitations, enhanced by the presence of mineral nanoparticles. We observe protein disintegration with increasing exposure, detected as residual strain relaxation in pre-stressed apatite nanocrystals. Damage rapidly grows from the onset of irradiation, suggesting that there is no minimal ‘safe’ dose that bone collagen can sustain. Ionization of calcium and phosphorous in the nanocrystals yields fluorescence and high energy electrons giving rise to structural damage that spreads beyond regions directly illuminated by the incident radiation. Our findings highlight photoelectrons as major agents of damage to bone collagen with implications to all situations where bones are irradiated by hard X-rays and in particular for small-beam mineralized collagen fiber investigations.

36 MATERIALS SCIENCE↗
DOE OSTI2015

OBJECT KINETIC MONTE CARLO SIMULATIONS OF RADIATION DAMAGE IN TUNGSTEN

We used our recently developed lattice-based object kinetic Monte Carlo code; KSOME [1] to carryout simulations of radiation damage in bulk tungsten at temperatures of 300, and 2050 K for various dose rates. Displacement cascades generated from molecular dynamics (MD) simulations for PKA energies at 60, 75 and 100 keV provided residual point defect distributions. It was found that the number density of vacancies in the simulation box does not change with dose rate while the number density of vacancy clusters slightly decreases with dose rate indicating that bigger clusters are formed at larger dose rates. At 300 K, although the average vacancy cluster size increases slightly, the vast majority of vacancies exist as mono-vacancies. At 2050 K no accumulation of defects was observed during irradiation over a wide range of dose rates for all PKA energies studied in this work.

Nandipati, Giridhar↗
DOE OSTI2014

Fragmentation of displacement cascades into subcascades: A molecular dynamics study

The fragmentation of displacement cascades into subcascades in copper and iron has been investigated through the molecular dynamics technique. A two-point density correlation function has been used to analyze the cascades as a function of the primary knock-on (PKA) energy. This approach is used as a tool for detecting subcascade formation. The fragmentation can already be identified at the end of the ballistic phase. Its resulting evolution in the peak damage state discriminates between unconnected and connected subcascades. The damage zone at the end of the ballistic phase is the precursor of the extended regions that contain the surviving defects. A fractal analysis of the cascade exhibits a dependence on both the stage of the cascade development and the PKA energy. This type of analysis enables the minimum and maximum displacement spike energies together with the subcascade formation threshold energy to be determined. (C) 2014 Elsevier B.V. All rights reserved.

Antoshchenkova, E.↗
DOE OSTI2013

Radiation damage in cubic-stabilized zirconia

Cubic yttria-stabilized zirconia (YSZ) can be used for nuclear applications as an inert matrix for actinide immobilization or transmutation. Indeed, the large amount of native oxygen vacancies leads to a high radiation tolerance of this material owing to defect recombination occurring in the atomic displacements cascades induced by fast neutron irradiation or ion implantations, as showed by Molecular dynamics (MD) simulations. Amorphization cannot be obtained in YSZ either by nuclear-collision or electronic-excitation damage, just like in urania. A kind of polygonization structure with slightly disoriented crystalline domains is obtained in both cases. In the first steps of damage, specific isolated point defects (like F+-type color centers) and point-defect clusters are produced by nuclear collisions with charged particles or neutrons. Further increase of damage leads to dislocation-loop formation, then to collapse of the dislocation network into a polygonization structure. For swift heavy ion irradiations, a similar polygonization structure is obtained above a threshold stopping power value of about 20-30 keV nm-1.

color centers↗