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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Molecular dynamics study of interstitial He clusters in nickel

This study presents a molecular dynamics analysis focusing on the behavior of interstitial helium (He) clusters in nickel (Ni), examining their formation, stability, and migration energetics. Consistent with previous research, we found that the binding energies of interstitial helium within a helium cluster are positive and increase with the cluster size, indicating a preference for helium atoms to cluster together. However, our findings also reveal that while the formation energy increases monotonically with cluster size, the increase in binding energy is non-monotonic. Importantly, small He clusters were observed to be thermally unstable at reactor operational temperatures (approximately 600 K), with the He 2 cluster exhibiting instability even at room temperature. With a binding energy of 0.49 eV for a He 4 cluster, we hypothesize that for helium bubbles to form via homogeneous nucleation (i.e., through trap mutation) at reactor operating temperatures, the helium concentration must be high enough to facilitate the formation of helium clusters of at least size 4 or larger. As expected, interstitial helium and small helium clusters are highly mobile. This mobility was observed not only at room temperature but also at temperatures as low as approximately 200 K. Furthermore, the mean squared displacement method has been utilized to determine the migration barriers and the corresponding prefactors for clusters ranging from He 1 to He 6

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Localization of Oxygen Interstitials in CeSrGa 3 O 7+δ Melilite

The solubility of Ce in the La1–xCexSrGa3O7+δ and La1.54–xCexSr0.46Ga3O7.27+δ melilites was investigated, along with the thermal redox stability in air of these melilites and the conductivity variation associated with oxidization of Ce3+ into Ce4+. Under CO reducing atmosphere, the La in LaSrGa3O7 may be completely substituted by Ce to form the La1–xCexSrGa3O7+δ solid solution, which is stable in air to ~600 °C when x ≥ 0.6. On the other side, the La1.54–xCexSr0.46Ga3O7.27+δ compositions displayed much lower Ce solubility (x ≤ 0.1), irrespective of the synthesis atmosphere. In the as-made La1–xCexSrGa3O7+δ, the conductivity increased with the cerium content, due to the enhanced electronic conduction arising from the 4f electrons in Ce3+ cations. At 600 °C, CeSrGa3O7+δ showed a conductivity of ~10–4 S/cm in air, nearly 4 orders of magnitude higher than that of LaSrGa3O7. The oxidation of Ce3+ into Ce4+ in CeSrGa3O7+δ slightly reduced the conductivity, and the oxygen excess did not result in apparent increase of oxide ion conduction in CeSrGa3O7+δ. The Ce doping in air also reduced the interstitial oxide ion conductivity of La1.54Sr0.46Ga3O7.27. Neutron powder diffraction study on CeSrGa3O7.39 composition revealed that the extra oxygen is incorporated in the four-linked GaO4 polyhedral environment, leading to distorted GaO5 trigonal bipyramid. The stabilization and low mobility of interstitial oxygen atoms in CeSrGa3O7+δ, in contrast with those in La1+xSr1–xGa3O7+0.5x, may be correlated with the cationic size contraction from the oxidation of Ce3+ to Ce4+. These results provide a new comprehensive understanding of the accommodation and conduction mechanism of the oxygen interstitials in the melilite structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Suppressing ion migration in metal halide perovskite via interstitial doping with a trace amount of multivalent cations

Cations with suitable sizes to occupy an interstitial site of perovskite crystals have been widely used to inhibit ion migration and promote the performance and stability of perovskite optoelectronics. However, such interstitial doping inevitably leads to lattice microstrain that impairs the long-range ordering and stability of the crystals, causing a sacrificial trade-off. Here, we unravel the evident influence of the valence states of the interstitial cations on their efficacy to suppress the ion migration. Incorporation of a trivalent neodymium cation (Nd 3+ ) effectively mitigates the ion migration in the perovskite lattice with a reduced dosage (0.08%) compared to a widely used monovalent cation dopant (Na + , 0.45%). As a result, the photovoltaic performances and operational stability of the prototypical perovskite solar cells are enhanced with a trace amount of Nd 3+ doping while minimizing the sacrificial trade-off.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Super-expansive thermo-reversible interstitial solid solution of nanocrystal superlattices with mesogens

Designing superlattices of nanocrystals to mimic and extend the properties of atomic crystals has been a long-standing motivation in materials chemistry. Interstitial solid solutions, such as steel, are well-studied atomic lattices in which mobile components move among the interstices. These materials exhibit unique properties, including reversible structural changes and phase transitions. Interstitial solid solutions possess unique dynamic structures and reversible responses, which motivate the creation of their colloidal equivalents. Here, in this study, we report a fully thermo-reversible colloidal interstitial solid solution by combining liquid crystals and nanocrystals functionalized with promesogenic ligands. Mesogen molecules fill and diffuse among the interstices of a superlattice, resulting in a super-large thermal expansivity. The approach uses a modular design of interparticle interactions, allowing control of interparticle distance, microstructure and transition between crystallographic forms.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Hydrogen passivation of interstitial iron in boron-doped multicrystalline silicon during annealing

Effective hydrogenation of interstitial iron in boron-doped multicrystalline silicon wafers is reported. The multicrystalline silicon wafers were annealed with plasma-enhanced chemical vapour deposited silicon nitride films, at temperatures of 400 °C – 900 °C and for times from minutes to hours. At low temperatures where a combined effect of hydrogenation and precipitation of dissolved Fe is expected, results show that the hydrogenation process dominates the effect of precipitation. The concentrations of dissolved interstitial iron reduce by more than 90% after a 30-min anneal at temperatures between 600 and 900 °C. The most effective reduction occurs at 700 °C, where 99% of the initial dissolved iron is hydrogenated after 30 min. The results show that the observed reductions in interstitial Fe concentrations are not caused by the internal gettering of Fe at structural defects or by an enhanced diffusivity of Fe due to the presence of hydrogen. The hydrogenation process is conjectured to be the pairing of positively charged iron with negatively charged hydrogen, forming less recombination active Fe-H complexes in silicon.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Accelerated kinetic Monte Carlo: A case study; vacancy and dumbbell interstitial diffusion traps in concentrated solid solution alloys

Vacancy and self-interstitial atomic diffusion coefficients in concentrated solid solution alloys can have a non-monotonic concentration dependence. Here, the kinetics of monovacancies and $\langle$100$\rangle$ dumbbell interstitials in Ni–Fe alloys are assessed using lattice kinetic Monte Carlo (kMC). The non-monotonicity is associated with superbasins, which impels using accelerated kMC methods. Detailed implementation prescriptions for first passage time analysis kMC (FPTA-kMC), mean rate method kMC (MRM-kMC), and accelerated superbasin kMC (AS-kMC) are given. The accelerated methods are benchmarked in the context of diffusion coefficient calculations. The benchmarks indicate that MRM-kMC underestimates diffusion coefficients, while AS-kMC overestimates them. In this application, MRM-kMC and AS-kMC are computationally more efficient than the more accurate FPTA-kMC. Our calculations indicate that composition dependence of migration energies is at the origin of the vacancy’s non-monotonic behavior. In contrast, the difference between formation energies of Ni–Ni, Ni–Fe, and Fe–Fe dumbbell interstitials is at the origin of their non-monotonic diffusion behavior. Additionally, the migration barrier crossover composition—based on the situation where Ni or Fe atom jumps have lower energy barrier than the other one—is introduced. KMC simulations indicate that the interplay between composition dependent crossover of migration energy and geometrical site percolation explains the non-monotonic concentration-dependence of atomic diffusion coefficients.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Influence of interstitial Mn on local structure and magnetism in Mn 1 + δ Sb

We report x-ray total scattering and pair distribution function (PDF) studies of the structural relaxation around interstitial manganese (Mn i ) in ferromagnetic Mn 1+δ Sb (0.03 ≤ δ ≤ 0.23) alloys, guided by density functional theory (DFT). Refinements to the experimental PDF using a crystallographically constrained structural model indicate an expansion in the equatorial plane of the Mn i Sb 5 trigonal bipyramidal site, which introduces significant positional disorder in addition to the nominally random occupation of interstitial voids. Observation of a weak diffuse signal near the symmetry-forbidden (001) reflection position is indicative of correlated disorder from the clustering of Mn i . Density functional relaxation of supercells approximating the δ = 0.08, 0.15, and 0.23 compositions provides improved models that accurately describe the short-range structural distortions captured in the PDFs. Furthermore, such structural relaxation increases the DFT calculated moment on Mn i , which aligns antiparallel to the primary Mn moments, but leads to insubstantial changes in the average Mn and Sb moments and moments of Mn and Sb proximal to interstitials, thus providing a more accurate description of the observed bulk magnetic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

WE-A-17A-06: Evaluation of An Automatic Interstitial Catheter Digitization Algorithm That Reduces Treatment Planning Time and Provide Means for Adaptive Re-Planning in HDR Brachytherapy of Gynecologic Cancers

Purpose: To evaluate an automatic interstitial catheter digitization algorithm that reduces treatment planning time and provide means for adaptive re-planning in HDR Brachytherapy of Gynecologic Cancers. Methods: The semi-automatic catheter digitization tool utilizes a region growing algorithm in conjunction with a spline model of the catheters. The CT images were first pre-processed to enhance the contrast between the catheters and soft tissue. Several seed locations were selected in each catheter for the region growing algorithm. The spline model of the catheters assisted in the region growing by preventing inter-catheter cross-over caused by air or metal artifacts. Source dwell positions from day one CT scans were applied to subsequent CTs and forward calculated using the automatically digitized catheter positions. This method was applied to 10 patients who had received HDR interstitial brachytherapy on an IRB approved image-guided radiation therapy protocol. The prescribed dose was 18.75 or 20 Gy delivered in 5 fractions, twice daily, over 3 consecutive days. Dosimetric comparisons were made between automatic and manual digitization on day two CTs. Results: The region growing algorithm, assisted by the spline model of the catheters, was able to digitize all catheters. The difference between automatic and manually digitized positions was 0.8±0.3 mm. The digitization time ranged from 34 minutes to 43 minutes with a mean digitization time of 37 minutes. The bulk of the time was spent on manual selection of initial seed positions and spline parameter adjustments. There was no significance difference in dosimetric parameters between the automatic and manually digitized plans. D90% to the CTV was 91.5±4.4% for the manual digitization versus 91.4±4.4% for the automatic digitization (p=0.56). Conclusion: A region growing algorithm was developed to semi-automatically digitize interstitial catheters in HDR brachytherapy using the Syed-Neblett template. This automatic digitization tool was shown to be accurate compared to manual digitization.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Bismuth interstitial impurities and the optical properties of GaP 1- x - y Bi x N y

Two distinctive regimes of behavior are observed from GaP 1-x-y Bi x N y alloys with x < 2.4%, y < 3.4% grown by molecular beam epitaxy. These regimes are correlated with abundant bismuth interstitial impurities that are encouraged or suppressed according to the sample growth temperature, with up to 55% of incorporated bismuth located interstitially. When bismuth interstitials are present, radiative recombination arises at near-band-edge localized states rather than from impurity bands and deep state luminescence. Finally, this change demonstrates a novel strategy for controlling luminescence in isoelectronic semiconductor alloys and is attributed to a disruption of carrier transfer processes.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Cutaneous interstitial nitric oxide concentration does not increase during heat stress in humans

Inhibition of cutaneous nitric oxide (NO) synthase reduces the magnitude of cutaneous vasodilation during whole body heating in humans. However, this observation is insufficient to conclude that NO concentration increases in the skin during a heat stress. This study was designed to test the hypothesis that whole body heating increases cutaneous interstitial NO concentration. This was accomplished by placing 2 microdialysis membranes in the forearm dermal space of 12 subjects. Both membranes were perfused with lactated Ringer solutions at a rate of 2 microl/min. In both normothermia and during whole body heating via a water perfused suit, dialysate from these membranes were obtained and analyzed for NO using the chemiluminescence technique. In six of these subjects, after the heat stress, the membranes were perfused with a 1 M solution of acetylcholine to stimulate NO release. Dialysate from these trials was also assayed to quantify cutaneous interstitial NO concentration. Whole body heating increased skin temperature from 34.6 +/- 0.2 to 38.8 +/- 0.2 degrees C (P < 0.05), which increased sublingual temperature (36.4 +/- 0.1 to 37.6 +/- 0.1 degrees C; P < 0.05), heart rate (63 +/- 5 to 93 +/- 5 beats/min; P < 0.05), and skin blood flow over the membranes (21 +/- 4 to 88 +/- 10 perfusion units; P < 0.05). NO concentration in the dialysate did not increase significantly during of the heat stress (7.6 +/- 0.7 to 8.6 +/- 0.8 microM; P > 0.05). After the heat stress, administration of acetylcholine in the perfusate significantly increased skin blood flow (128 +/- 6 perfusion units) relative to both normothermic and heat stress values and significantly increased NO concentration in the dialysate (15.8 +/- 2.4 microM). These data suggest that whole body heating does not increase cutaneous interstitial NO concentration in forearm skin. Rather, NO may serve in a permissive role in facilitating the effects of an unknown neurotransmitter, leading to cutaneous vasodilation during a heat stress.

Non-NASA Center↗
NASA NTRS2004

Hydrogen Passivation of Interstitial Zn Defects in Heteroepitaxial InP Cell Structures and Influence on Device Characteristics

Hydrogen passivation of heteroepitaxial InP solar cells is of recent interest for deactivation of dislocations and other defects caused by the cell/substrate lattice mismatch that currently limit the photovoltaic performance of these devices. In this paper we present strong evidence that, in addition to direct hydrogen-dislocation interactions, hydrogen forms complexes with the high concentration of interstitial Zn defects present within the p(+) Zn-doped emitter of MOCVD-grown heteroepitaxial InP devices, resulting in a dramatic increase of the forward bias turn-on voltage by as much as 280 mV, from ~680 mV to ~960 mV. This shift is reproducible and thermally reversible and no such effect is observed for either n(+)p structures or homoepitaxial p(+)n structures grown under identical conditions. A combination of photoluminescence (PL), electrochemical C-V dopant profiling, SIMS and I-V measurements were performed on a set of samples having undergone a matrix of hydrogenation and post-hydrogenation annealing conditions to investigate the source of this voltage enhancement and confirm the expected role of interstitial Zn and hydrogen. A precise correlation between all measurements is demonstrated which indicates that Zn interstitials within the p(+) emitter and their interaction with hydrogen are indeed responsible for this device behavior.

Ringel, S. A.↗
DOE OSTI2021

Understanding the efficacy of concentrated interstitial carbon in enhancing the pitting corrosion resistance of stainless steel

By introducing a high fraction of interstitial carbon through low temperature carburization, the pitting corrosion resistance of austenitic stainless steel can be significantly improved. Previous work attributed this to strengthening of the passive film by carbon. Here, however, we present a paradigm shift by showing that carbon actually weakens the passive film but strengthens the bonding within the alloy by forming localized (covalent) bonds with the metal atoms (Fe, Cr, Ni). Accordingly, the enhancement in pitting resistance is a result of carbon reducing the metal dissolution rate in a local pit environment by many orders of magnitude, which extremely decreases the growth stability of a pit and prevents it from transitioning into stable growth. Electronic structure calculations confirm that carbon bonds to the metal atoms and that the metal–carbon bonds are 1.4 to 2.0 times stronger than the metal–metal bonds. These results suggest a new strategy for the design of corrosion resistant alloys, namely surface engineering by infusion of concentrated interstitials that form strong bonds with the matrix atoms.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Assessing liver function: diagnostic efficacy of parenchymal enhancement and liver volume ratio of Gd-EOB-DTPA-enhanced MRI study during interstitial and hepatobiliary phase

Aim: To assess the efficacy of signal intensity in interstitial and hepatobiliary phase normalized for liver volume, on gadolinium-ethoxybenzyl-diethylenetriaminepentaacetic acid (Gd-EOB-DTPA)-enhanced magnetic resonance imaging (MRI) study, for the evaluation of liver function through the comparison with Child–Pugh (CP), model for end-stage liver disease (MELD), and biochemical tests. Methods: All dynamic Gd-EOB-DTPA MRI studies performed in patients with suspected liver lesions were retrospectively reviewed. The rate of liver-to-muscle ratio on T1 sequence 70 s (interstitial phase) and 20 min (hepatobiliary phase) after injection of Gd-EOB-DTPA was calculated for each MRI study and then normalized for liver volume (irINTnorm and irHEPnorm). Pearson correlation coefficient was computed to assess the correlation among these values and CP and MELD scores, and biochemical tests. Results: A total of 303 MRI studies, performed on 221 patients, were included. Mean age was 63.8 years ± 12.9 with a majority of male patients (186; 61.4%). A total of 186 out of 303 (61.4%) were cirrhotic patients. The irHEPnorm was significantly lower in cirrhotic than non-cirrhotic patients (0.0004 ± 0.0002 to 0.0005 ± 0.0003, p = 0.010). This value had a moderate, significant correlation with Child–Pugh and MELD scores (R = − 0.292, p < 0.0001 and R = − 0.192, p = 0.010, respectively). In particular, irHEPnorm progressively decreased from Child–Pugh A to C (0.0004–0.0002, p < 0.0001) and from MELD ≤ 10 to 19–24 (0.0004–0.0003, p = 0.018). Among biochemical parameters, total bilirubin, GOT, and albumin had the strongest correlation with irHEPnorm (R = − 0.258, − 0.291, and 0.262, p < 0.0001, respectively). No correlations were found between irINTnorm and CP and MELD scores. Conclusion: irHEPnorm value derived from Gd-EOB-DTPA-enhanced MRI is a reliable, non-invasive, useful tool to quantify liver function and to assess the degree of cirrhosis, offering a strict relationship with clinical scores and biochemical parameters. This could help surgeons in clinical decision-making, allowing them to choose the more suitable surgical approach for cirrhotic patients.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

The effect of injected interstitials on void formation in self-ion irradiated nickel containing concentrated solid solution alloys

Pure nickel and three nickel containing single-phase concentrated solid solution alloys (SP-CSAs) have been irradiated using 3 MeV Ni 2+ ions at 500 C to fluences of 1.5 x 10 16 and 5.0 x 10 16 cm 2 . We characterized the radiation-induced voids using cross sectional transmission electron microscopy that distributions of voids and dislocation loops were presented as a function of depth. We also observed a various degree of void suppression on the tested samples and a defect clusters migration mechanism was proposed for NiCo. Furthermore, in order to sufficiently understand the defect dynamics in these SP-CSAs, the injected interstitial effect has been taken into account along with the 1-dimentional (1-D) and 3-dimentional (3-D) interstitial movement mechanisms.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

A new defect chemistry model for Nb-doped SrCoO 2.5+δ: The role of oxygen interstitials and delocalized-to-localized electron holes

Here a new defect chemistry model featuring oxygen interstitials ( O" I ) and delocalized-to-localized d-electron holes (Co' Co 2.5 reference framework to elucidate transport properties of Nb-doped SrCoO 2.5+δ (SCN) system over a range of partial pressure of oxygen (Po 2 ) and temperature (T). With this new defect chemistry model, the electronic conductivity behaviors with T and Po2 can be well interpreted by the change in concentration of d-electron holes migrating with a constant mobility. The important concentration contours of electron holes, excess electrons and oxygen interstitials are mapped out on the T-Po 2 domain, from which hole-concentration and conductivity under iso-stoichiometry are reconstructed. The partial/integral molar thermodynamic properties and thermodynamic factor of the SCN solid solution are also determined. A transitional delocalized-to-localized hole-transport mechanism with decreasing oxygen stoichiometry is discussed based on p=p(T) obtained under constant oxygen stoichiometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Stabilizing atomic Pt with trapped interstitial F in alloyed PtCo nanosheets for high-performance zinc-air batteries

Recently, considerable attention has been paid to the stabilization of atomic platinum (Pt) catalysts on desirable supports in order to reduce Pt consumption, improve the catalyst stability, and thereafter enhance the catalyst performance in renewable energy devices such as fuel cells and zinc-air batteries (ZABs). Herein, we rationally designed a novel strategy to stabilize atomic Pt catalysts in alloyed platinum cobalt (PtCo) nanosheets with trapped interstitial fluorine (SA-PtCoF) for ZABs. The trapped interstitial F atoms in the PtCoF matrix induce lattice distortion resulting in weakening of the Pt–Co bond, which is the driving force to form atomic Pt. As a result, the onset potentials of SA-PtCoF are 0.95 V and 1.50 V for the oxygen reduction and evolution reactions (ORR and OER), respectively, superior to commercial Pt/C@RuO 2 . When used in ZABs, the designed SA-PtCoF can afford a peak power density of 125 mW cm -2 with a specific capacity of 808 mA h g Zn -1 and excellent cyclability over 240 h, surpassing the state-of-the-art catalysts.

25 ENERGY STORAGE↗
DOE OSTI2014

Kinetics of oxygen interstitial injection and lattice exchange in rutile TiO{sub 2}

The existence of a facile surface pathway for generation of O interstitials (O{sub i}) in rutile that can facilitate annihilation of O undesirable vacancies has been demonstrated recently. Through isotopic self-diffusion experiments, the present work determines a value of approximately 1.8 eV for the activation energy of O{sub i} injection from TiO{sub 2} (110). The mean path length for O{sub i} diffusion decreases by nearly an order of magnitude upon adsorption of 0.1 monolayer of sulfur. Sulfur apparently inhibits the surface annihilation rate of Ti interstitials, lowering their bulk concentration and the corresponding catalytic effect they seem to exert upon O{sub i} exchange with the lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thermodynamic and morphological analysis of large silicon self-interstitial clusters using atomistic simulations

We study computationally the formation of thermodynamics and morphology of silicon self-interstitial clusters using a suite of methods driven by a recent parameterization of the Tersoff empirical potential. Formation free energies and cluster capture zones are computed across a wide range of cluster sizes (2 < N{sub i} < 150) and temperatures (0.65 < T/T{sub m} < 1). Self-interstitial clusters above a critical size (N{sub i} ∼ 25) are found to exhibit complex morphological behavior in which clusters can assume either a variety of disordered, three-dimensional configurations, or one of two macroscopically distinct planar configurations. The latter correspond to the well-known Frank and perfect dislocation loops observed experimentally in ion-implanted silicon. The relative importance of the different cluster morphologies is a function of cluster size and temperature and is dictated by a balance between energetic and entropic forces. The competition between these thermodynamic forces produces a sharp transition between the three-dimensional and planar configurations, and represents a type of order-disorder transition. By contrast, the smaller state space available to smaller clusters restricts the diversity of possible structures and inhibits this morphological transition.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗