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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.

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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

First-principles calculations of niobium hydride formation in superconducting radio-frequency cavities

Niobium hydride is suspected to be a major contributor to degradation of the quality factor of niobium superconducting radio-frequency (SRF) cavities. In this study, we connect the fundamental properties of hydrogen in niobium to SRF cavity performance and processing. We modeled several of the niobium hydride phases relevant to SRF cavities and present their thermodynamic, electronic, and geometric properties determined from calculations based on density-functional theory. We find that the absorption of hydrogen from the gas phase into niobium is exothermic and hydrogen becomes somewhat anionic. The absorption of hydrogen by niobium lattice vacancies is strongly preferred over absorption into interstitial sites. A single vacancy can accommodate six hydrogen atoms in the symmetrically equivalent lowest-energy sites and additional hydrogen in the nearby interstitial sites affected by the strain field: this indicates that a vacancy can serve as a nucleation center for hydride phase formation. Small hydride precipitates may then occur near lattice vacancies upon cooling. Vacancy clusters and extended defects should also be enriched in hydrogen, potentially resulting in extended hydride phase regions upon cooling. We also assess the phase changes in the niobium-hydrogen system based on charge transfer between niobium and hydrogen, the strain field associated with interstitial hydrogen, and the geometry of the hydride phases. The results of this study stress the importance of not only the hydrogen content in niobium, but also the recovery state of niobium for the performance of SRF cavities.

Ford, Denise C.↗
DOE OSTI2013

Ab initio molecular dynamics simulations of threshold displacement energies in SrTiO3

Ab initio molecular dynamics simulations have been carried out to study low-energy recoil events in SrTiO3. The threshold displacement energies are shown to be strongly dependent on both the orientation and the corresponding atomic arrangement. The minimum threshold displacement energies are 13 eV for an O recoil along the <100> O-O chain, 25 eV for a Sr recoil along the <100> Sr-Sr chain and 38 eV for a Ti recoil along the <110> Ti-Ti chain. The weighted average threshold displacement energies along the primary crystallographic directions are 35.7, 53.5 and > 64.9 eV for O, Sr and Ti, respectively. The interstitial configurations produced by the recoil events are <100> and <111> split-interstitials for O and Sr, respectively, together with a Ti interstitial occupying a distorted bridge position between two Sr sites. It is found that the recoil events in SrTiO3 are partial- charge transfer assisted processes, and the partial- charge transfer plays an important role in these recoil events.

Ab initio molecular dynamics↗
DOE OSTI2015

Ab initio molecular dynamics investigations of low-energy recoil events in Ni and NiCo

Low-energy recoil events in pure Ni and the equiatomic NiCo alloy are studied using ab initio molecular dynamics simulations. We found that the threshold displacement energies are strongly dependent on orientation and weakly dependent on composition. The minimum threshold displacement energies are along the [1 1 0] direction in both pure Ni and the NiCo alloy. Compared to pure Ni, the threshold displacement energies increase slightly in the NiCo alloy due to stronger bonds in the alloy, irrespective of the element type of the PKA. A single Ni interstitial occupying the center of a tetrahedron formed by four Ni atoms and a <1 0 0> split interstitial is produced in pure Ni by the recoils, while only the <1 0 0> split interstitial is formed in the NiCo alloy. Compared to the replacement sequences in pure Ni, anti-site defect sequences are observed in the alloy, which have high efficiency for both producing defects and transporting energy outside of the cascade core. These results provide insights into energy transfer processes occurring in equiatomic alloys under irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Role of Lithium Codoping in Enhancing the Scintillation Yield of Aluminate Garnets

The aim of this work is to clarify the scintillation-yield enhancement in Lu YAG : Pr scintillators obtained by Li codoping via integrated study of the valence state of activators, the preferential site occupancy of Li codopants, and defect structures from experimental and theoretical insights. Here, with Li codoping, the light yield and energy resolution of 10 × 10 × 10 mm 3 Lu YAG : Pr samples are improved from 156000 to 248000 photons/MeV, and 5.3 to 4.3% at 662 keV,respectively.The optical absorption spectra indicate that Li codoping does not induce conversion of stable Pr 3 + to Pr 4 + in Lu YAG : Pr single crystals. Based on the formation energies of substitutional and interstitial Li sites using density-functional-theory (DFT) calculations and the 7 Li nuclear magnetic resonance results, it is shown that the Li ions prefer to dominantly occupy the fourfold coordinated interstitial sites and fourfold coordinated Al sites. The systematic analysis of thermoluminescence glow curves, positron annihilation lifetime spectroscopies, and defect formation energies derived from DFT calculations reveals that the concentration of isolated Lu and Al vacancies as dominant acceptor defects is reduced by Li codoping, whilst the shallow Li i interstitial defects and the deep V O oxygen vacancies are introduced simultaneously. We propose that the lowering of hole trapping at defects resulting from Li codoping contributes to the scintillation-yield enhancement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantum Emitter Formation Dynamics and Probing of Radiation-Induced Atomic Disorder in Silicon

Near-infrared color centers in silicon are emerging candidates for on-chip integrated quantum emitters, optical-access quantum memories, and sensing. We access ensemble G-color-center formation dynamics and radiation-induced atomic disorder in silicon for a series of megaelectronvolt proton-flux conditions. The photoluminescence results reveal that the G centers are formed more efficiently by pulsed-proton irradiation than by continuous-wave proton irradiation. The enhanced transient excitations and dynamic annealing within nanoseconds allows optimization of the ratio of G-center formation to nonradiative defect accumulation. The G centers preserve narrow line widths of about 0.1 nm when they are generated by moderate pulsed-proton fluences, while the line width broadens significantly as the pulsed-proton fluence increases. This implies vacancy or interstitial clustering by overlapping collision cascades. The tracking of G-center properties for a series of irradiation conditions enables sensitive probing of atomic disorder, serving as a complementary analytical method for sensing damage accumulation. Aided by ab initio electronic structure calculations, we provide insight into the atomic disorder induced inhomogeneous broadening by introducing vacancies, silicon interstitials, and oriented strain fields in the vicinity of a G center. A vacancy leads to a tensile strain and can result in either a red shift or a blue shift of the G-center emission, depending on its position relative to the G center. Meanwhile, Si interstitials lead to compressive strain, which results in a monotonic red shift. In conclusion, high-flux and tunable ion pulses enable the exploration of the fundamental dynamics of radiation-induced defects as well as methods for the optimization of G-center formation and qubit synthesis for quantum information processing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Hybrid-Functional Calculations of the Copper Impurity in Silicon

We calculate formation energies and transition levels for copper-related defects in silicon using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof HSE06. We consider Cu siting on interstitial sites ( Cu i ), a substitutional site ( Cu Si ), a Cu Si - Cu i pair, a complex formed from substitutional Cu and interstitial hydrogen ( Cu Si - H i ), and a complex formed from a substitutional Cu and three interstitial Cu atoms ( Cu Si - 3 Cu i ). We find that Cu i is a fast diffuser, with a migration barrier of only 0.19 eV, in good agreement with experimental values. Cu i is a shallow donor and its formation energy is lower than that of Cu Si for all Fermi-level positions in the band gap. Cu Si , on the other hand, induces levels in the gap which are related to the occupation of antibonding states originating from the coupling between the Cu 3 d states ( t 2 ( d ) ), resonant in the valence band, and the vacancy-induced gap states ( t 2 ( p ) ). The stable charge states of Cu Si in the gap are + 1 , 0, - 1 , and - 2 . The transition levels of Cu Si - Cu i and Cu Si - H i are closely related to the levels of isolated Cu Si : a donor level ( + / 0 ) near the valence band, an acceptor level near midgap, and a double-acceptor level in the upper part of the gap. Overall, the calculated transition levels are in good agreement with experimental results, and the formation energies explain the observed solubility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Point defects and doping in wurtzite LaN

Wurtzite LaN (wz-LaN) is a semiconducting nitride that has piezoelectric and ferroelectric properties, making it promising for applications in electronics, either as a binary compound or in alloys such as LaAlN. The prospects for wz-LaN in devices are influenced by the properties of point defects and impurities; here, we use first-principles density functional theory with a hybrid functional to calculate their formation energies, as well as their atomic and electronic structures. Among native point defects, we find that nitrogen-related defects, both vacancies ($V^+_N$) and interstitials ($N^-_i$), are energetically most favorable under most relevant chemical potentials and positions of the Fermi level; $V^0_N$ may additionally be observed under N-poor conditions, and $N^0_i$ may be prominent under N-rich conditions. We also investigate the incorporation of oxygen and hydrogen, which will likely be present as unintentional impurities. We find that the $O^+_N$ substitutional species readily forms, but oxygen will not lead to n-type conductivity due to formation of DX centers and compensation by interstitial defects. Similarly, substitutional HN and interstitial H i can compensate both p- and n-type dopants. Our results provide detailed, microscopic guidance for the development of electronic devices based on wz-LaN.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Hydrogen centers and the conductivity of In 2 O 3 single crystals

A series of infrared absorption experiments and complementary theory have been performed in order to determine the properties of OH and OD centers in In 2 O 3 single crystals. Annealing In 2 O 3 samples in H 2 or D 2 at temperatures near 450°C produces an n-type layer ≈0.06mm thick with an n-type doping of 1.6×1019 cm -3 . The resulting free-carrier absorption is correlated with an OH center with a vibrational frequency of 3306 cm -1 that we associate with interstitial H + . Additional O-H (O-D) vibrational lines are assigned to metastable configurations of the interstitial H + (D + ) center and complexes of H (D) with In vacancies. In addition, unlike other oxides studied recently where H trapped at an oxygen vacancy is the dominant shallow donor (ZnO and SnO 2 , for example), interstitial H + is found to be the dominant H-related shallow donor in In 2 O 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2019

Electrical and optical properties of iron in GaN, AlN, and InN

Iron is a common trace impurity in the group-III nitrides. Iron is also intentionally introduced in III-nitride electronic devices to create semi-insulating substrates and in the context of spintronics and quantum information applications. Despite the wide-ranging consequences of iron's presence in III-nitrides, the properties of iron impurities in the nitrides are not fully established. Here, we investigate the impact of iron impurities on the electrical and optical properties of GaN, AlN, and InN using first-principles calculations based on a hybrid functional. We report formation energies of substitutional and interstitial iron impurities as a function of the Fermi-level position. We also investigate complexes of Fe with substitutional oxygen on the nitrogen site, with nitrogen vacancies and with hydrogen interstitials. In GaN and AlN, iron on the cation site is amphoteric. We discuss the role of the Fe-induced acceptor level and its impact on nonradiative recombination in the context of loss mechanisms in light emitters, and current collapse in high-electron-mobility transistors. In InN, we find the iron interstitial to be the most favorable configuration, where it acts as a shallow double donor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Competing Kinetics and He Bubble Morphology in W

We found that the growth process of He bubbles in W is investigated using molecular dynamics and parallel replica dynamics for growth rates spanning 6 orders of magnitude. Fast and slow growth regimes are defined relative to typical diffusion hopping times of W interstitials around the He bubble. Moreover, slow growth rates allow the diffusion of interstitials around the bubble, favoring the biased growth of the bubble towards the surface. In contrast, at fast growth rates interstitials do not have time to diffuse around the bubble, leading to a more isotropic growth and increasing the surface damage.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys

Here, the role of d electrons in determining distributions of formation and migration energies for point defects in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys (CSAs) are studied regarding electron density deformation flexibility based on first-principles calculations. The disordered state is taken into account by constructing special quasirandom structures. The migration barriers are determined by directly optimizing the saddle point. It is found that the formation energies of interstitials in CSAs are lower than those in pure Ni, whereas the formation energies of vacancies are higher. In both NiCoCr and NiCoFeCr, Co-related dumbbell interstitials exhibit lower formation energies. Notably, the distributions of migration energies for Cr interstitials and vacancies exhibit a remarkable overlap region. A detailed analysis of electronic properties reveals that the electronic charge deformation flexibility regarding e g to t 2g transition has a dominant effect on defect energetics for different elements in CSAs. Thus the electron deformation ability is suggested as a key factor in understanding the peculiar defect behavior in CSAs.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Influence of solutes on the core structures of $\langle$ α $\rangle$-type screw dislocations in $α$-Ti

The $\langle$ α $\rangle$-type screw dislocations are known to be significant mediators of plasticity in hexagonal-close-packed (HCP) metals. These dislocations have polymorphic core structures, and subtle changes in the relative energies of these core structures are known to have a large impact on the dynamics of the dislocations. Here, this work identifies a previously neglected long-range elastic interstitial-solute/dislocation interaction that influences the core structures. Essentially, interstitial solutes induce a change in the dislocation core structure to minimize the energy of interaction between the solutes and the dislocation. Molecular dynamics simulations, continuum linear elasticity, and statistical analysis show that this long-range interaction can locally alter the dislocation cores so that many different polymorphs appear along a single dislocation not only because of direct contact between interstitials and the dislocation core but also because of this long-range elastic interaction.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Multiscale Explanation of the Missing Gallium Vacancy in Gallium Arsenide

Irradiation of gallium arsenide (GaAs) produces immobile vacancies and mobile interstitials. Yet, after decades of experimental investigation, the immobile Ga vacancy continues to evade detection, raising the question: where is the Ga vacancy? Static first-principles calculations predict a Ga vacancy should be readily observed. We find that short-time dynamical evolution of primary defects is the key to explaining this conundrum. Using a dynamical multiscale atomistically informed device engineering (AIDE) method, we discover that during the initial displacement damage, the Ga vacancy (3-/2-) defect level pins the Fermi level near the midgap, producing oppositely charged vacancies and interstitials. Driven by Coulomb attraction, fast As interstitials preferentially annihilate Ga vacancies. The Ga vacancy population plummets below detectable limits—and the now unpinned Fermi level recovers—before being experimentally observed. This dynamical model solves the mystery of the missing Ga vacancy and reveals the importance of a multiscale approach to explore the dynamical chemical behavior in experimentally inaccessible short-time regimes.

Diaz, Leopoldo [Sandia National Laboratories (SNL-↗
DOE OSTI2020

Influence of Tabula Rasa on Process- and Light-Induced Degradation of Solar Cells Fabricated From Czochralski Silicon

Monocrystalline Si solar cells are fabricated from Czochralski (Cz) Si, which contains 10 17 –10 18 cm -3 oxygen atoms. Cz Si undergoes degradation during high-temperature thermal processing steps, such as dopant diffusion to form the p - n junction. This degradation in the bulk minority carrier lifetime can be related to the formation of oxygen precipitates. We found that a high-temperature annealing process known as tabula rasa (TR) not only mitigates process-induced degradation via oxygen precipitate nuclei dissolution, but also modifies subsequent light-induced degradation. We report on the bulk carrier lifetime of n - and p -type Cz Si after TR, which homogenizes the interstitial oxygen in the bulk Si to its monoatomic form in either an N 2 or O 2 environment. A control sample, which was not subjected to a TR processing step, experienced severe process-induced degradation during a boron emitter thermal budget as oxygen precipitates were formed in the Si bulk. These precipitates could be imaged using photoluminescence. Additionally, samples that underwent a TR processing step prior to the boron emitter thermal budget show efficient gettering of metallic impurities compared to the control sample, which showed a decline in the implied open-circuit voltage after the gettering step. Furthermore, modification of the interstitial oxygen bonding by TR had a strong effect on the light-induced degradation kinetics. Instead of a typically observed monotonic decrease, minority carrier lifetime increases first, followed by a nonmonotonic decrease over a ~20 h period. Finally, we conclude that by modifying the interstitial oxygen bonding via TR pretreatment, p -type Cz Si wafers become substantially resistant to harsh solar cell processes and strongly modified light-induced degradation, which would open alternative ways to mitigate this degradation mechanism.

14 SOLAR ENERGY↗
DOE OSTI2015

SU-E-T-758: To Determine the Source Dwell Positions of HDR Brachytherapy Using 2D 729 Ion Chamber Array

Purpose: Determination of source dwell positions of HDR brachytherapy using 2D 729 ion chamber array Methods: Nucletron microselectron HDR and PTW 2D array were used for the study. Different dwell positions were assigned in the HDR machine. Rigid interstitial needles and vaginal applicator were positioned on the 2D array. The 2D array was exposed for this programmed dwell positions. The positional accuracy of the source was analyzed after the irradiation of the 2D array. This was repeated for different dwell positions. Different test plans were transferred from the Oncentra planning system and irradiated with the same applicator position on the 2D array. The results were analyzed using the in house developed excel program. Results: Assigned dwell positions versus corresponding detector response were analyzed. The results show very good agreement with the film measurements. No significant variation found between the planned and measured dwell positions. Average dose response with 2D array between the planned and nearby dwell positions was found to be 0.0804 Gy for vaginal cylinder applicator and 0.1234 Gy for interstitial rigid needles. Standard deviation between the doses for all the measured dwell positions for interstitial rigid needle for 1 cm spaced positions were found to be 0.33 and 0.37 for 2cm spaced dwell positions. For intracavitory vaginal applicator this was found to be 0.21 for 1 cm spaced dwell positions and 0.06 for 2cm spaced dwell positions. Intracavitory test plans reproduced on the 2D array with the same applicator positions shows the ideal dose distribution with the TPS planned. Conclusion: 2D array is a good tool for determining the dwell position of HDR brachytherapy. With the in-house developed program in excel it is easy and accurate. The traditional way with film analysis can be replaced by this method, as the films will be more costly.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Mechanistic basis of oxygen sensitivity in titanium

One of the most potent examples of interstitial solute strengthening in metal alloys is the extreme sensitivity of titanium to small amounts of oxygen. Unfortunately, these small amounts of oxygen also lead to a markedly decreased ductility, which in turn drives the increased cost to purify titanium to avoid this oxygen poisoning effect. Here, we report a systematic study on the oxygen sensitivity of titanium that provides a clear mechanistic view of how oxygen impurities affect the mechanical properties of titanium. The increased slip planarity of Ti-O alloys is caused by an interstitial shuffling mechanism, which is sensitive to temperature, strain rate, and oxygen content and leads to the subsequent alteration of deformation twinning behavior. The insights from our experimental and computational work provide a rationale for the design of titanium alloys with increased tolerance to variations in interstitial content, with notable implications for more widespread use of titanium alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Decoding the interstitial/vacancy nature of dislocation loops with their morphological fingerprints in face-centered cubic structure

Dislocation loops are critical defects inducing detrimental effects like embrittlement and swelling in materials under irradiation. Distinguishing their nature (interstitial- or vacancy-type) is a long-standing challenge with great implications for understanding radiation damage. Here, we demonstrate that the morphology of radiation-induced Frank loops can unveil their nature in face-centered cubic (fcc) structure: Circular loops are interstitial-type in all fcc materials, while segmented loops are vacancy-type in high stacking fault energy (SFE) alloys but varied-type in low SFE and high-entropy alloys. The polygonal shape is attributed to the dissociation of an a 0 /3<111> dislocation into an a 0 /6<112> Shockley partial and an a 0 /6<110> stair-rod dislocation. The dissociation of vacancy loops is energetically favorable, whereas interstitial loops require external stimuli to promote dislocation propagation. This “morphology-nature” correlation not only highlights the asymmetry of vacancy/interstitial loops but also offers an efficient way to distinguish loop nature for a wide range of materials.

Ma, Kan [City Univ. of Hong Kong, Kowloon (Hong Ko↗
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↗