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Zarkadoula, Eva

Publications and source records attributed to Zarkadoula, Eva.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Underlying mechanism of structural transformation between GaSb and GaAs response to intense electronic excitation

Ion irradiation of semiconductors has emerged as a promising approach for fabricating self-organized nanosystems with high atomic precision, despite often being accompanied by undesirable phenomena. Exploring the mechanisms underlying structural transformations is crucial for assessing nanostructure array types under complex irradiation environments. By quantitatively calculating the thermodynamically driven processes and analyzing the impact of intrinsic structural parameters, distinct structural transformations in response to intense electronic excitation are systematically investigated in gallium antimonide (GaSb) and gallium arsenide (GaAs) systems. In high-energy regimes, the nanofibers layer of GaSb exhibits intriguing structural discrepancy, characterized by partial nanofibers with coherent boundaries, interspersed nanopores accompanied by antisite defects and Ga precipitates, distinguishing to a series of discontinuous latent tracks that emerged within cylindrical trajectories in GaAs. Furthermore, significant diffusion behaviors of the nanohillocks are discovered in GaAs, with higher average roughness than GaSb, driven by the gradient stress distribution influenced by the free-surface effects. The deposition energy for melting phase formation, Gibbs free energy, and Ga diffusion coefficients contribute to the distinctive structural features, evidencing relatively stable morphological configurations and higher irradiation resistance in GaAs. Consequently, special optoelectronic properties associated with structural discrepancies facilitate the design and optimization of material functionalities by irradiation technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Complete Degradation of Be 2 C at Conditions Expected in Molten Salt Environments

This technical report is in submission of completion of the Level 3 milestone number M3AT24OR1101032, titled “Complete Degradation of Be 2 C at conditions expected in molten salt environments,” for the AT-24OR110103 “Beryllium Carbide as moderator for MSRs—ORNL” WBS number 2.04.11.01 within the larger Advanced Reactor Technologies program at Oak Ridge National Laboratory. This effort is an initial study of the viability of Be 2 C as a future neutron moderator for molten salt reactors and other high-temperature reactors. The research was awarded funding in September 2022, and this Level 2 milestone presents the work that completed by the end of July 2023. This work is a collaboration between Oak Ridge National Laboratory and the University of Michigan. This report discusses the status of this effort and planned work before the final reporting.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Ion velocity effect governs damage annealing process in defective KTaO 3

Effects of electronic to nuclear energy losses (S e /S n ) ratio on damage evolution in defective KTaO 3 have been investigated by irradiating pre-damaged single crystal KTaO 3 with intermediate energy O ions (6 MeV, 8 MeV and 12 MeV) at 300 K. By exploring these processes in pre-damaged KTaO 3 containing a fractional disorder level of 0.35, the results demonstrate the occurrence of a precursory stage of damage production before the onset of damage annealing process in defective KTaO 3 that decreases with O ion energy. The observed ionization-induced annealing process by ion channeling analysis has been further mirrored by high resolution transmission electron microscopy analysis. In addition, the reduction of disorder level is accompanied by the broadening of the disorder profiles to greater depth with increasing ion fluence, and enhanced migration is observed with decreasing O ion energy. Since S e (~3.0 keV nm –1 ) is nearly constant for all 3 ion energies across the pre-damaged depth, the difference in behavior is due to the so-called 'velocity effect': the lower ion velocity below the Bragg peak yields a confined spread of the electron cascade and hence an increased energy deposition density. Here, the inelastic thermal spike calculation has further confirmed the existence of a velocity effect, not previously reported in KTaO 3 or very scarcely reported in other materials for which the existence of ionization-induced annealing has been reported. In other words, understanding of ionization-induced annealing has been advanced by pointing out that ion velocity effect governs the healing of pre-existing defects, which may have significant implication for the creation of new functionalities in KTaO 3 through atomic-level control of microstructural modifications, but may not be limited to KTaO 3 .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe 35+ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Athermal annealing of pre-existing defects in crystalline silicon

Systematic investigations of electronic energy loss (S e ) effects on pre-existing defects in crystalline silicon (Si) are crucial to provide reliance on the use of ionizing irradiation to anneal pre-existing defects, leading to successful implementation of this technology in the fabrication of Si-based devices. In this regard, the S e effects on nonequilibrium defect evolution in pre-damaged Si single crystals at 300 K has been investigated using intermediate-energy ions (12 MeV O and Si ions) that interact with the pre-damaged surface layers of Si mainly by ionization, except at the end of their range where the nuclear energy loss (S n ) is no longer negligible. Furthermore, under these irradiation conditions, experimental results and molecular dynamics simulations have revealed that pre-existing disorder in Si can be almost fully annealed by subsequent irradiation with intermediate-energy incident ions with S e values as low as 1.5–3.0 keV/nm. Selective annealing of pre-existing defect levels in Si at room temperature can be considered as an effective strategy to mediate the transient enhanced diffusion of dopants in Si. This approach is more desirable than the regular thermal annealing, which is not compatible with the processing requirements that fall below the typical thermal budget.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystallographic and temperature effects in low-energy collisions for plasma–material interactions

The interaction of plasma with materials is critical for the fundamental understanding of non-equilibrium processes and their wide application. Recent achievements in fusion energy research emphasize the importance of this problem. Because modelling and predicting plasma–material interactions (PMI) require considering a tremendous number of single plasma particle–surface interaction events, this type of modelling was, until recently, possible only within a binary collision approximation (BCA). The BCA approach considers materials as uniform temperature-insensitive media. The research presented here addresses the PMI problem within an atomistic-based approach for the first time at a statistically significant level. Approximately 10 5 molecular dynamics trajectories were generated for 100 eV deuterium ions interacting with a tungsten surface. The research demonstrated the critical importance of incorporating the discrete lattice structure of matter into the model. Deuterium penetration depth and fraction of backscattered deuterium ions strongly depend on the surface orientation, the impact incident ion directions, and the ions’ initial positions. On average, the BCA-based calculations underestimate the penetration depth by a factor of two or more, and the fraction of backscattered atoms is overestimated by a factor of two or more. As a result, increasing the material temperature from 500 to 3000 K reduces penetration depth by about 30% and increases the fraction of backscattered atoms by 250%.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Be 2 C synthesis, properties, and ion-beam irradiation damage characterization

This technical report is in submission of completion of the Level 2 milestone number M2AT 23OR1101022, titled “Be 2 C synthesis, properties, and ion-beam irradiation damage characterization,” for the AT-23OR110102 “Beryllium Carbide as moderator for MSRs—ORNL” WBS number 2.04.11.01 within the larger Advanced Reactor Technologies program at Oak Ridge National Laboratory. This effort is an initial study of the viability of Be 2 C as a future neutron moderator for molten salt reactors and other high-temperature reactors. The research was awarded funding in September 2022, and this Level 2 milestone presents the work that completed by the end of July 2023. This work is a collaboration between Oak Ridge National Laboratory and the University of Michigan. This report discusses the status of this effort and planned work before the final reporting.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Microstructure and hardness evolution induced by annealing of ion irradiated LiTaO 3

We report the evolution of the microstructure and mechanical properties of low-energy heavy-ion-irradiated LiTaO 3 crystals annealed at various temperatures was investigated by transmission electron microscopy (TEM) observations and nanoindentation tests to extend the applications of irradiated LiTaO 3 crystals. Before annealing, randomly distributed voids formed in an approximately 200 nm thick region at the end of the ion irradiation range, which was attributed to preferential absorption of interstitials by the amorphous-crystalline interface. After annealing, a new directional diffusion path of defects was identified, resulting in a void string. Furthermore, void string diffusion to the free surface was also found during the annealing temperature increase process, which offers a potential application in designing custom sized-thickness exfoliation at the nanoscale. Meanwhile, two competing processes were identified during the annealing process: epitaxial recrystallization from the amorphous-crystalline interface and grain nucleation process in the amorphous region, which formed phases different from the matrix crystal structure, resulting in an interaction between them. Furthermore, the hardness of irradiated samples was also found to be affected by the annealing process; in particular, a hardness decrease induced by the interstitial Fe ions in the recrystallized region was also confirmed, which can improve the processability of samples for further application.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural Damage and Recrystallization Response of Garnet Crystals to Intense Electronic Excitation

Here, the susceptibility to irradiation-induced damage, the fundamental mechanism of the relaxation kinetics, and the corresponding recrystallization effect related to the cation radius ratio are comprehensively investigated for Y 3 Al 5 O 12 and Gd 3 Ga 5 O 12 garnet crystals under 645 MeV Xe 35+ irradiation with different fluences of 5 × 10 11 –3 × 10 12 ions cm –2 . Regarding different lattice distortion and swelling levels, the observed microstructure transformations to disordered and amorphous phases, and corresponding hillock dimensions, consistently confirm that Gd 3 Ga 5 O 12 has a higher susceptibility to radiation damage than Y 3 Al 5 O 12 . Combined with iTS model calculations, although Y 3 Al 5 O 12 has higher atomic temperature and energy deposition than Gd 3 Ga 5 O 12 under the same ion velocity and electronic energy loss, the relatively high thermal conductivity and specific heat coefficient of Y 3 Al 5 O 12 crystals enhance the conduction and dissipation of deposition energy, and Gd 3 Ga 5 O 12 , with a higher cation-radius-ratio (r A /r B ), is more easily damaged to amorphous phase due to the less favorable kinetics of ordering and recovery of a melted track region to the crystalline phase. Additionally, the significant bandgap modification in spectral ranges of 5.88–6.75 eV for Y 3 Al 5 O 12 and 4.83–5.41 eV for Gd 3 Ga 5 O 12 , and the enhancement of defect-assisted-related luminescence are achieved, providing a basis to design novel optoelectronic devices in microelectronics fields.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanostructures evolution assessment and spectroscopic properties modification induced by electronic energy loss in KTaO 3 crystal

Modifications of micro/nanostructure and photoelectric properties under swift ion irradiation (645 MeV Xe 35+ ) of KTaO 3 crystal with varying electronic energy losses (7.2–31.4 keV/nm) and ion velocities (0.18–5.00 MeV/u) have been studied by combining experimental and calculated approaches. The i-TS calculations combined with molecular dynamics simulations are compared with the experimental observations, revealing the inner track fine structures from individual spherical defects to continuous ion tracks with core–shell morphologies, and a quantitative relationship, including the melting (0.42 eV/atom), damage (0.75 eV/atom), and amorphous (1.71 eV/atom) thresholds, is established to successfully predict the inner disorder/amorphous proportions and track damage morphologies. The surface nanostructures of nanohillocks (isolated or partial overlaps) and nanopits (serious overlaps) directly depend on the combined action of the deposited potential and kinetic energies of incident ions, which induce local melting and sublimation in the near-surface region. Owing to the decreased recombination and the increased separation efficiency between electrons and holes, the higher photogenerated charge carrier mobility enhanced the photocurrent effect, further optimizing the photoconductivity performance in Xe 35+ -irradiated KTaO 3 . Therefore, controlled defect engineering using the ion irradiation technique, as an effective strategy, could design tailored nanostructure systems and regulate photoelectric properties, further promoting the development of novel technological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Irradiation-induced Degradation of Surface Acoustic Wave Devices Fabricated on Bulk AlN

Here, recent work to evaluate the prospects for surface acoustic wave (SAW) devices fabricated on bulk aluminum nitride (AlN) for elevated temperature and radiation environments is reported and discussed. The design and fabrication of an array of SAW devices using commercial wafers is described, including the non-standard fabrication approach taken to overcome the stress-induced warpage of the 50 mm diameter AlN substrates. Radio frequency performance characterization of the SAW devices, with resonance frequencies ranging from 0.5 GHz to 1.5 GHz, is described. The linear temperature coefficient of frequency (TCF) near room temperature was measured and is compared to theoretical results from other investigators. Further, the effects of 8 MeV Al ion irradiation at 300°C and 500°C to damage levels of 0.01, 0.1 and 1 displacements per atom (dpa), as a proxy for neutron irradiation, was investigated. The ion irradiation damage was observed to decrease the SAW resonant frequency, and this effect is characterized and discussed. Significant degradation in the conductivity of the Ti/Al electrodes of the SAW devices was also observed and characterized. These experimental results provide a basis for further investigation of the prospects for development of SAW sensor devices in bulk AlN material for application in elevated temperature and radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Laser Doppler vibrometry for piezoelectric coefficient ($d_{33}$) measurements in irradiated aluminum nitride

Sensors used for experiments in advanced reactors must survive in harsh environments. Few material systems can be used to construct sensors viable for extreme conditions. Aluminum nitride (AlN) is one such material because it has high thermal stability and radiation resistance and sustains good piezoelectric and dielectric properties at high temperatures. In this work, the piezoelectric coefficient $d_{33}$ of the AlN single-crystal with thermal and irradiation damage was investigated using an indirect method with a laser Doppler vibrometer (LDV). Surface electrodes were deposited on the AlN samples, and the vibration response of the samples to an applied voltage was monitored using the LDV as a function of the excitation frequency. The $d_{33}$ estimation was based on the excitation voltage and the thickness-mode displacement extracted from the LDV measurements. Further, six AlN substrates were irradiated with 8 MeV Al 2+ at three fluences (10 15 , 10 16 , and 10 17 ions/cm 2 ) and two temperatures (300 °C and 500 °C). The $d_{33}$ for the six irradiated samples and one pristine sample were measured, and the measurement uncertainty was estimated based on five repeated tests. All samples were also measured by a commercial piezometer for comparison. The experimental results demonstrate that the piezoelectric coefficients obtained by LDV were about 0.8–1.16 pm/V lower than those obtained by the piezometer. With the compensation of the clamping effect, the corrected LDV values are similar to the piezometer results. Both show similar trends in all samples, which validates the feasibility of the proposed method for $d_{33}$ measurement. Based on the LDV results, the irradiated samples show a 12%–22% decrease in $d_{33}$ compared with the pristine samples. The samples irradiated under the same fluence at a higher temperature (500 °C) demonstrated a lower $d_{33}$ than those at 300 °C. The effect of the retro-reflective tape, sample temperature, and sample size on the $d_{33}$ measurement were also studied.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Native and radiation induced point defects in AlN and Sc-doped AlN

Herein, we have performed first-principles calculations to investigate the electronic structure, configurations, formation, and binding energies of native and radiation induced point defects in pristine and Sc-doped wurtzite AlN. For the native defects, the nitrogen vacancy has the lowest formation energy in p-type material while the aluminum vacancy has the lowest formation energy in n-type material which is consistent with the previous studies. Several interstitial defect structures were modeled for Al, N, and Sc atoms. The effects of charge state on their relative stability were investigated. The binding energy of Sc with point defects was calculated and found to be dependent strongly on the defect type and charge state. The results obtained are discussed in light of the possible Sc effects on the radiation damage evolution in AlN. Thus the attraction of Sc atom to N vacancy and both Al and N interstitials reduces their mobility and increases Frenkel pair recombination distance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Revealing two-stage phase transition process in defective KTaO 3 under inelastic interactions

Here, the interactions of ions with defective KTaO 3 has been studied by irradiating pre-damaged single crystal KTaO 3 with 5 MeV C, 7 MeV Si and 12 MeV O ions at 300 K. By exploring these processes in KTaO 3 , the results show that, for a pre-damaged fractional disorder level of 0.3 and inelastic electronic energy loss, S e , ≥ 4.65 keV/nm (7 MeV Si ions), the synergistic interaction of Se with defects enables amorphous ion track creation. At lower values of S e (5 MeV C and 12 MeV O), minor increases in disorder are observed initially over a region of depth at an ion fluence of 10 ions/nm 2 , which may be due to dissolution of pre-existing interstitial or amorphous clusters; however, with further increase in ion fluence, a transition from irradiation-induced disorder production to ionization-induced damage recovery processes, not previously reported in KTaO 3 , is observed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development of Aluminum Scandium Nitride Molecular Dynamics Force Fields with Scalable Multi-Objective Bayesian Optimization

Scandium (Sc)-doped aluminum nitride (AlN) exhibits improved piezoelectric properties, which is favorable for sensor applications. Although many experimental studies exist to fine tune the material properties for design purposes, an atomistic level understanding of the structure-property (S-P) relationships is needed, which is the aim of this work. Molecular dynamics can be used to understand the S-P relationships. However, the limited availability of suitable force fields has been a major challenge for accurate property predictions. In this article, a robust force field calibration method using a scalable multi-objective Bayesian optimization approach is presented. Optimizations with three, six, and eight objectives are applied to calibrate aluminum scandium nitride force fields based on the piezoelectric characteristics, modulus of elasticity, and lattice parameters at different Sc-doped levels. Furthermore, the performances of the different force fields are compared, and the performance of the higher dimensional objective problems is discussed. The highly scalable molecular dynamics force field development method is successfully implemented, resulting in the creation of several aluminum scandium nitride molecular dynamics force fields for piezoelectric applications at varying Sc dope levels.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electronic energy loss and ion velocity correlation effects in track production in swift-ion-irradiated LiNbO3: A quantitative assessment between structural damage morphology and energy deposition

The primary motivation for studying how irradiation modifies the structures and properties of solid materials involves the understanding of undesirable phenomena, including irradiation-induced degradation of components in nuclear reactors and space exploration, and beneficial applications, including material performance tailoring through ion beam modification and defect engineering. In this work, the formation mechanism of latent tracks with different damage morphologies in LiNbO 3 crystals under 0.09–6.17 MeV/u ion irradiation with an electronic energy loss from 2.6–13.2 keV/nm is analyzed by experimental characterizations and numerical calculations. Irradiation-induced damage is preliminarily evaluated via the prism coupling technique to analyze the correlation between the dark-mode spectra and energy loss profiles of irradiated regions. Under the irradiation conditions of different ion velocities and electronic energy losses, different damage morphologies, from individual spherical defects to discontinuous and continuous tracks, are experimentally characterized. During ion penetration process, the ion velocity determines the spatiotemporal distribution of deposited irradiation energy induced by electronic energy loss, meaning that the two essential factors including electronic energy loss and ion velocity co-affect the track damage. The inelastic thermal spike model is used to numerically calculate the spatiotemporal evolutions of energy deposition and the corresponding atomic temperature under different irradiation conditions, and a quantitative relationship is proposed by comparison with corresponding experimentally observed track damage morphologies. Additionally, the obtained quantitative relationship between irradiation conditions and track damage provides deep insight and guidance for understanding the damage behavior of crystal materials in extreme radiation environments and selecting irradiation parameters, including ion species and energies, for ion beam technique application in atomic-level defect manipulation, material modification, and micro/nanofabrication.

36 MATERIALS SCIENCE↗