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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
NASA NTRS2013

Individual Differences in the Temporal Profile of Cardiovascular Responses to Head Down Tilt and Orthostatic Stress with and Without Fluid Loading

Susceptibility of healthy astronauts to orthostatic hypotension and presyncope is exacerbated upon return from spaceflight. Hypo-volemia is suspected to play an important role in cardiovascular deconditioning following exposure to spaceflight, which may lead to increased peripheral resistance, attenuated arterial baroreflex, and changes in cardiac function. The effect of altered gravity during space flight and planetary transition on human cardiovascular function is of critical importance to maintenance of astronaut health and safety. A promising countermeasure for post-flight orthostatic intolerance is fluid loading used to restore loss fluid volume by giving crew salt tablets and water prior to re-entry. Eight men and eight women will be tested during two, 6-hour exposures to 6o HDT: 1) fluid loading, 2) no fluid loading. Before and immediately after each HDT, subjects will perform a stand test to assess their orthostatic tolerance. Physiological measures (e.g., ECG, blood pressure, peripheral blood volume) will be continuously monitored while echocardiography measures are recorded at 30-minute intervals during HDT and stand tests. Preliminary results (N=4) clearly show individual differences in responses to this countermeasure and the time course of physiological changes induced by HDT.

Cowings, Patricia↗
NASA NTRS2018

Antimicrobials for Water Systems in Manned Spaceflight - Past, Present, and Future Applications and Challenges

The use of antimicrobials to control microbiological growth in manned spaceflight water-based systems has and will continue to have a unique set of challenges and needs. The challenges are varied, and include antimicrobial effectiveness, crew health and safety, materials compatibility, optimal system functionality, antimicrobial shelf life, means to monitor antimicrobial concentration, and means to re-introduce biocides periodically in the case of depletion. Needs vary from application to application, and include control of pathogens for crew health, control of biofilm formation for optimal system functionality, inhibition and prevention of microbiologically influenced corrosion, optimization of wetted metallic material life, and general living quarter and consumable aesthetics with respect to odor and taste. This paper outlines and discusses the various antimicrobials used in prior and current manned spaceflight water-based applications with focus on pros, cons and lessons learned. Design factors such as minimum inhibitory concentration, minimum lethal concentration, required circulated concentrations, materials selection, means to introduce, means to monitor real-time, and concentration maintenance are discussed. The challenges associated with longer term missions, as well as long-term system dormancy as envisioned for exploration missions, lunar habitats, and a manned Mars mission are outlined with respect to anticipated needs and potential design solutions.

potable water↗
DOE OSTI2023

Smart Refractory Sensors Development for Corrosion and Erosion Monitoring in High Temperature Systems

To optimize the operation and functioning of high temperature systems such as slagging gasifiers, coal boilers and glass/steel melters, it is important to monitor corrosion and erosion of refractory used in such systems. Corrosion test strategies are generally based on continuous gravimetric and chemical reactivity monitoring at operational temperatures (750°-1500°C). Both thermocouples and failure sensors and arrays would be useful to monitor the health of any refractory or coatings in these systems. Many of such type of sensors are installed into the systems through open access ports within the refractory; however, there are some disadvantages of this approach where corrosive/erosive gas and molten materials can penetrate and compromise the system. The current work presents the development and performance demonstration of smart refractory with embedded high temperature sensors such as thermocouples, thermistors, and various spallation/crack monitoring sensors, which may be used within a variety of refractory brick in different high temperature processes and applications. The main feature of this technology is that electroceramic based sensors are embedded into smart refractory without significantly impact to the intrinsic properties of the refractory. This technology circumvents the need to insert an isolated monolithic, stand-alone sensor into the refractory via an access port. This technological approach guarantees the integrity and the chemical stability of the materials used in the sensor fabrication within the harsh environment and does not introduce molten material (such as slag) penetration pathways within the refractory. One interesting and important aspect of this innovation is that these embedded sensors can be used to in situ monitoring processes such as chemical reactions and at the same time give information and a deeper understanding of the corrosion and erosion process of the refractory within the system. As stated above, the objective of our work is to develop high-temperature sensors composed of electroceramic materials that are chemically stable at high temperatures (750°-1500°C) and high pressures (up to 1000 psi) that can be used in monitoring corrosion and erosion process in refractory used in high energy systems. The high-temperature sensors investigated in this work were composed of various oxide composites directly embedded into the refractory oxides. The composites used for this work were synthesized by a mixed-oxide route. Metal oxides were inserted within a matrix material composed of refractory oxides (Al2O3, ZrO2, etc.). The physical and electrical properties were specifically manipulated by altering the level of percolation of the conductive species (metal oxides) within the refractory constituent (refractory oxide). Prior to the development of the high-temperature sensors, the oxides composites developed in this study were sintered up to 1600°C under oxidizing atmosphere in order to investigate densification, microstructural evolution, phase development, and their thermoelectrical performance as a function of the composition. The 4-point DC conductivity measurements were performed between 100°-1500°C. The sensors were fabricated from the composite materials by 3D-printing or screen-printing methods into the refractory brick during the consolidation process. An example of one of these embedded sensors consisted of an electroceramic-based thermocouple fabricated with two separate oxide composite compositions which were patterned to produce a couple within the interior of a refractory matrix. The thermocouple successfully displayed thermoelectric voltage trend (as a function of temperature), and the voltage was 220.0 mV around 1400 °C. Corrosion tests on the refractory embedded sensors were performed. To evaluate corrosion in the refractory brick an in-house glass composition was prepared and pressed into pellets and delivered into a pre-cut cavity in the brick. Corrosion experiments results showed the glass penetrated the brick over a 90 h period, and the penetration of the glass through the brick could be monitored by both an amperometric and voltametric based sensor. With this experiment, it was demonstrated that the embedded sensor could dynamically monitor the corrosion process.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

The influence of dietary intake of omega-3 polyunsaturated fatty acids on the association between short-term exposure to ambient nitrogen dioxide and respiratory and cardiovascular outcomes among healthy adults

Background: Short-term exposure to ambient nitrogen dioxide (NO 2 ) is associated with adverse respiratory and cardiovascular outcomes. Supplementation of omega-3 polyunsaturated fatty acids (PUFA) has shown protection against exposure to fine particulate matter. This study aims to investigate whether habitual omega-3 PUFA intake differentially modify the associations between respiratory and cardiovascular responses and short-term exposure to ambient NO 2 . Methods: Sixty-two healthy participants were enrolled into low or high omega-3 groups based on their habitual omega-3 PUFA intake. Each participant was repeatedly assessed for lung function, blood lipids, markers of coagulation and fibrinolysis, vascular function, and heart rate variability (HRV) in up to five sessions, each separated by at least 7 days. This study was carried out in the Research Triangle area of North Carolina, USA between October 2016 and September 2019. Daily ambient NO 2 concentrations were obtained from an area air quality monitoring station on the day of outcome assessment (Lag0), 4 days prior (Lag1-4), as well as 5-day moving average (5dMA). The associations between short-term exposure to NO 2 and the measured indices were evaluated using linear mixed-effects models stratified by omega-3 levels and adjusted by covariates including relative humidity and temperature. Results: The average concentration of ambient NO 2 during the study periods was 5.3±3.8 ppb which was below the National Ambient Air Quality Standards (NAAQS). In the high omega-3 group, an interquartile range (IQR) increase in short-term NO 2 concentrations was significantly associated with increased lung function [e.g. 1.2% (95%CI: 0.2%, 2.2%) in FVC at lag1, 2.6% (95%CI: 0.4%, 4.8%) in FEV1 at 5dMA], decreased blood lipids [e.g. -2.6% (95%CI: -4.4%, -0.9%) in total cholesterol at lag2, -3.1% (95%CI: -6.1%, 0.0%) in HDL at 5dMA, and -3.1% (95%CI: -5.5%, -0.7%) in LDL at lag2], improved vascular function [e.g. 8.9% (95%CI: 0.6%, 17.2%) increase in FMD and 43.1% (95%CI: -79.8%, -6.3%) decrease in endothelin-1 at 5dMA], and changed HRV parameters [e.g. -7.2% (95%CI: -13.6%, -0.8%) in HFn and 13.4% (95%CI: 0.2%, 28.3%) in LF/HF ratio at lag3]. In the low omega-3 group, an IQR increase in ambient NO 2 was associated with elevations in coagulation markers (von Willebrand Factor, D-dimer) and a decrease in HRV (very-low frequency); however, null associations were observed between short-term NO 2 exposure and changes in lung function, blood lipids, and vascular function. Conclusions: The results in this study imply that dietary omega-3 PUFA consumption may offer respiratory and vascular benefits in response to short-term exposure of healthy adults to NO 2 levels below the NAAQS.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Multi-fidelity Bayesian neural networks: Algorithms and applications

Here we propose a new class of Bayesian neural networks (BNNs) that can be trained using noisy data of variable fidelity, and we apply them to learn function approximations as well as to solve inverse problems based on partial differential equations (PDEs). These multi-fidelity BNNs consist of three neural networks: The first is a fully connected neural network, which is trained following the maximum a posteriori probability (MAP) method to fit the low-fidelity data; the second is a Bayesian neural network employed to capture the cross-correlation with uncertainty quantification between the low- and high-fidelity data; and the last one is the physics-informed neural network, which encodes the physical laws described by PDEs. For the training of the last two neural networks, we first employ the mean-field variational inference (VI) to maximize the evidence lower bound (ELBO) to obtain informative prior distributions for the hyperparameters in the BNNs, and subsequently we use the Hamiltonian Monte Carlo (HMC) method to estimate accurately the posterior distributions for the corresponding hyperparameters. We demonstrate the accuracy of the present method using synthetic data as well as real measurements. Specifically, we first approximate a one- and four-dimensional function, and then infer the reaction rates in one- and two-dimensional diffusion-reaction systems. Moreover, we infer the sea surface temperature (SST) in the Massachusetts and Cape Cod Bays using satellite images and in-situ measurements. Taken together, our results demonstrate that the present method can capture both linear and nonlinear correlation between the low- and high-fidelity data adaptively, identify unknown parameters in PDEs, and quantify uncertainties in predictions, given a few scattered noisy high-fidelity data. Finally, we demonstrate that we can effectively and efficiently reduce the uncertainties and hence enhance the prediction accuracy with an active learning approach, using as examples a specific one-dimensional function approximation and an inverse PDE problem.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2016

Biomolecule Sequencer: Next-Generation DNA Sequencing Technology for In-Flight Environmental Monitoring, Research, and Beyond

On the International Space Station (ISS), technologies capable of rapid microbial identification and disease diagnostics are not currently available. NASA still relies upon sample return for comprehensive, molecular-based sample characterization. Next-generation DNA sequencing is a powerful approach for identifying microorganisms in air, water, and surfaces onboard spacecraft. The Biomolecule Sequencer payload, manifested to SpaceX-9 and scheduled on the Increment 4748 research plan (June 2016), will assess the functionality of a commercially-available next-generation DNA sequencer in the microgravity environment of ISS. The MinION device from Oxford Nanopore Technologies (Oxford, UK) measures picoamp changes in electrical current dependent on nucleotide sequences of the DNA strand migrating through nanopores in the system. The hardware is exceptionally small (9.5 x 3.2 x 1.6 cm), lightweight (120 grams), and powered only by a USB connection. For the ISS technology demonstration, the Biomolecule Sequencer will be powered by a Microsoft Surface Pro3. Ground-prepared samples containing lambda bacteriophage, Escherichia coli, and mouse genomic DNA, will be launched and stored frozen on the ISS until experiment initiation. Immediately prior to sequencing, a crew member will collect and thaw frozen DNA samples, connect the sequencer to the Surface Pro3, inject thawed samples into a MinION flow cell, and initiate sequencing. At the completion of the sequencing run, data will be downlinked for ground analysis. Identical, synchronous ground controls will be used for data comparisons to determine sequencer functionality, run-time sequence, current dynamics, and overall accuracy. We will present our latest results from the ISS flight experiment the first time DNA has ever been sequenced in space and discuss the many potential applications of the Biomolecule Sequencer for environmental monitoring, medical diagnostics, higher fidelity and more adaptable Space Biology Human Research Program investigations, and even life detection experiments for astrobiology missions.

Sequencer↗
DOE OSTI2021

Chern-Simons invariants from ensemble averages

We discuss ensemble averages of two-dimensional conformal field theories associated with an arbitrary indefinite lattice with integral quadratic form Q. We provide evidence that the holographic dual after the ensemble average is the three-dimensional Abelian Chern-Simons theory with kinetic term determined by Q. The resulting partition function can be written as a modular form, expressed as a sum over the partition functions of Chern-Simons theories on lens spaces. For odd lattices, the dual bulk theory is a spin Chern-Simons theory, and we identify several novel phenomena in this case. We also discuss the holographic duality prior to averaging in terms of Maxwell-Chern-Simons theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Charge Transfer and Spin Dynamics in a Zinc Porphyrin Donor Covalently Linked to One or Two Naphthalenediimide Acceptors

We report quantum coherence effects on charge transfer and spin dynamics in a system having two degenerate electron acceptors are studied using a zinc 5,10,15-tri(n-pentyI)-20-phenylporphyrin (ZnP) electron donor covalently linked to either one or two naphthalene-1,8:4,5-bis(dicarboximide) (NDI) electron acceptors using an anthracene (An) spacer, ZnP-An-NDI (1) and ZnP-An-NDI 2 (2), respectively. Following photoexcitation of 1 and 2 in toluene at 295 K, femtosecond transient absorption spectroscopy shows that the electron transfer (ET) rate constant for 2 is about three times larger than that of 1, which can be accounted for by the statistical nature of incoherent ET as well as the electron couplings for the charge separation reactions. In contrast, the rate constant for charge recombination (CR) of 1 is about 25% faster than that of 2. Using femtosecond transient infrared spectroscopy and theoretical analysis, we find that the electron on NDI 2 ∙- in 2 localizes onto one of the two NDIs prior to CR, thus precluding electronically coherent CR from NDI 2 ∙- . Conversely, CR in both 1 and 2 is spin coherent as indicated by the observation of a resonance in the 3* ZnP yield following CR as a function of applied magnetic field, giving spin-spin exchange interaction energies of 2J = 210 and 236 mT, respectively, where the line width of the resonance for 2 is greater than 1. These data show that while CR is a spin-coherent process, incoherent hopping of the electron between the two NDIs in 2, consistent with the lack of delocalization noted above, results in greater spin decoherence in 2 relative to 1.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Ionic liquids improve the long-term stability of perovskite solar cells

Achieving operational stability in halide perovskite solar cells remains a critical challenge for commercialization. Ionic liquids are promising bulk modifiers, yet their mechanistic role in perovskite crystallization is poorly understood. Here we engineered an ionic liquid, methoxyethoxymethyl-1-methylimidazole chloride (MEM-MIM-Cl), with an ethylene glycol ether side chain that regulates perovskite growth and stabilizes buried interfaces via synergistic interactions with NiO x . MEM-MIM-Cl induces a novel intermediate phase through chelation with undercoordinated Pb(II), suppressing defects and defect-induced degradation. Solar cells incorporating MEM-MIM-Cl achieved a power conversion efficiency of 25.9% and retained 90% of their initial performance after 1,500 h under continuous 1-sun illumination and 90 °C thermal stress—surpassing prior benchmarks under milder ageing conditions. Furthermore, diurnal cyclic ageing revealed unprecedented fatigue resistance, highlighting the dual role of MEM-MIM-Cl in simultaneously enhancing efficiency and operational resilience. In conclusion, this work elucidates design principles for functional ionic liquids while advancing perovskite photovoltaics towards industrial viability.

14 SOLAR ENERGY↗
DOE OSTI2024

Enhancing high-fidelity neural network potentials through low-fidelity sampling

The efficacy of neural network potentials (NNPs) critically depends on the quality of the configurational datasets used for training. Prior research using empirical potentials has shown that well-selected liquid–solid transitional configurations of a metallic system can be translated to other metallic systems. This study demonstrates that such validated configurations can be relabeled using density functional theory (DFT) calculations, thereby enhancing the development of high-fidelity NNPs. Training strategies and sampling approaches are efficiently assessed using empirical potentials and subsequently relabeled via DFT in a highly parallelized fashion for high-fidelity NNP training. Our results reveal that relying solely on energy and force for NNP training is inadequate to prevent overfitting, highlighting the necessity of incorporating stress terms into the loss functions. To optimize training involving force and stress terms, we propose employing transfer learning to fine-tune the weights, ensuring that the potential surface is smooth for these quantities composed of energy derivatives. This approach markedly improves the accuracy of elastic constants derived from simulations in both empirical potential-based NNPs and relabeled DFT-based NNPs. Overall, this study offers significant insights into leveraging empirical potentials to expedite the development of reliable and robust NNPs at the DFT level.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1973

An implantable blood pressure and flow transmitter.

A miniature totally implantable FM/FM telemetry system has been developed to simultaneously measure blood pressure and blood flow, thus providing an appreciation of the hemodynamics of the circulation to the entire body or to a particular organ. Developed for work with animal subjects, the telemetry system's transmission time is controlled by an RF signal that permits an operating life of several months. Pressure is detected by a miniature intravascular transducer and flow is detected by an extravascular interferometric ultrasonic technique. Both pressure and flow are calibrated prior to implanting. The pressure calibration can be checked after the implanting by cannulation; flow calibration can be verified only at the end of the experiment by determining the voltage output from the implanted sensing system as a function of several measured flow rates. The utility of this device has been established by its use in investigating canine renal circulation during exercise, emotional encounters, administration of drugs, and application of accelerative forces.

Rader, R. D.↗
NASA NTRS1993

The use of screening tests in spacecraft lubricant evaluation

A lubricant screening test fixture has been devised in order to satisfy the need to obtain lubricant performance data in a timely manner. This fixture has been used to perform short-term tests on potential lubricants for several spacecraft applications. The results of these tests have saved time by producing qualitative performance rankings of lubricant selections prior to life testing. To date, this test fixture has been used to test lubricants for 3 particular applications. The qualitative results from these tests have been verified by life test results and have provided insight into the function of various anti-wear additives.

Kalogeras, Chris↗
NASA NTRS2004

Modeling of Radiation Risks for Human Space Missions

Prior to any human space flight, calculations of radiation risks are used to determine the acceptable scope of astronaut activity. Using the supercomputing facilities at NASA Ames Research Center, Ames researchers have determined the damage probabilities of DNA functional groups by space radiation. The data supercede those used in the current Monte Carlo model for risk assessment. One example is the reaction of DNA with hydroxyl radical produced by the interaction of highly energetic particles from space radiation with water molecules in the human body. This reaction is considered an important cause of DNA mutations, although its mechanism is not well understood.

Fletcher, Graham↗
NASA NTRS2010

Optimization of Noise Performance of Low-Back Ground Detector Arrays

The performance of the 2k x 2k Teledyne H2RG detectors is key to the success of the JWST mission. For broadband imaging, where background limited sensitivity is quickly reached, the key parameter is the quantum efficiency of the detectors, which is, in general, very good. For near infrared spectroscopy and narrow band imaging, we cannot generally reach the back-round limit, so instrument sensitivity is directly dependent on the read noise of the detector. We have initiated a program to analyze the noise characteristics of the H2RG detectors, studying the correlations among the detector outputs and with the reference output, as well as the temporal correlations in a given detector section. Lasing the measured characteristics of the noise correlations, we can determine the optimal coefficients for the removal of correlated noise as a function of frequency. By using available reference sources and adding more frequent references, we have been able to reduce the noise by a factor of two. We find that the detectors have significantly lower noise that observed in prior tests, and can offer significant improvements in the performance of the JWST instruments. We will present the analysis and mitigation techniques, discuss prospects for further improvements with existing detectors, and describe considerations for improvements in next-generation detectors.

Rauscher, Bernard J.↗
NASA NTRS2019

A Communication Channel Density Estimating Generative Adversarial Network

Autoencoder-based communication systems use neural network channel models to backwardly propagate message reconstruction error gradients across an approximation of the physical communication channel. In this work, we develop and test a new generative adversarial network (GAN) architecture for the purpose of training a stochastic channel approximating neural network. In previous research, investigators have focused on additive white Gaussian noise (AWGN) channels and/or simplified Rayleigh fading channels, both of which are linear and have well defined analytic solutions. Given that training a neural network is computationally expensive, channel approximation networks— and more generally the autoencoder systems—should be evaluated in communication environments that are traditionally difficult. To that end, our investigation focuses on channels that contain a combination of non-linear amplifier distortion, pulse shape filtering, intersymbol interference, frequency-dependent group delay, multipath, and non-Gaussian statistics. Each of our models are trained without any prior knowledge of the channel. We show that the trained models have learned to generalize over an arbitrary amplifier drive level and constellation alphabet. We demonstrate the versatility of our GAN architecture by comparing the marginal probability density function of several channel simulations with that of their corresponding neural network approximations

Smith, Aaron↗
NASA NTRS2016

Smart Congestion Control for Delay- and Disruption Tolerant Networks

In this paper, we propose a novel congestion control framework for delay- and disruption tolerant networks (DTNs). The proposed framework, called Smart-DTN-CC, adjusts its operation automatically as a function of the dynamics of the underlying network. It employs reinforcement learning, a machine learning technique known to be well suited to problems in which the environment, in this case the network, plays a crucial role; yet, no prior knowledge about the target environment can be assumed, i.e., the only way to acquire information about the environment is to interact with it through continuous online learning. Smart-DTN-CC nodes get input from the environment (e.g., its buffer occupancy, set of neighbors, etc), and, based on that information, choose an action to take from a set of possible actions. Depending on an action’s effectiveness in controlling congestion, it will be given a reward. Smart-DTN-CC’s goal is to maximize the overall reward which translates to minimizing congestion. To our knowledge, Smart-DTN-CC is the first DTN congestion control framework that has the ability to automatically and continuously adapt to the dynamics of the target environment which allows Smart-DTNCC to deliver adequate performance in a variety of DTN applications and scenarios. As demonstrated by our experimental evaluation, Smart-DTN-CC is able to consistently outperform existing DTN congestion control mechanisms under a wide range of network conditions and characteristics.

Hirata, Celso M.↗
NASA NTRSDate not supplied

Modeling of Response of Thermoplastic Composites Under High Energy Impact

This work investigates the response of thermoplastic composites under impact loading. Panels fabricated with the material system under consideration – carbon fiber reinforced low melt semi-crystalline resin TC1225 LMPAEK T700G (T700/LMPAEK) – were subject to impact with an Aluminum projectile, at low and high velocities. At lower velocities, the projectile rebounded from the panel after impact and caused damage e.g. delaminations. Finite element models were developed to model this test using LS-DYNA®, with material model MAT299, a continuum damage model based on the LaRC04 criteria, to capture the dynamic response and damage modes in the T700/LMPAEK panels. Interlaminar delaminations were modeled using the cohesive contact formulation available within LS-DYNA. Previous work by the authors showed that delaminations were consistently underpredicted in size, relative to the test. It was surmised that this was due to effects of strain rate on intralaminar and interlaminar response of the T700/LMPAEK material system. Therefore, the current work is focused on incorporating strain rate effects in modeling the interlaminar response. Rate dependence was incorporated using ‘one-way tie-break contact’ in LS-DYNA, wherein, the Mode-II fracture toughness of the LMPAEK resin, G IIc , was assumed to be an exponential function of the strain rate. In particular, G IIc , was modeled to exponentially decrease at higher strain rates. Models with this form of rate dependence favorably correlated with experimental data regarding delamination extent and rebound velocity, relative to prior models without strain rate effects.

Composite Materials↗
DOE OSTI2021

Radiation-Enhanced Anion Transport in Hematite

The influence of radiation-induced (1 MeV energy H+ to ~0.1 dpa at 450°C), non-equilibrium point defect populations on mass transport is studied with an integrated campaign of experimental and theoretical methods. Using epitaxial thin films of hematite with embedded 18O tracer layers and nanoscale atom probe tomography measurements, it is shown that anion self-diffusion is enhanced by at least 2 orders of magnitude under irradiation compared to thermal diffusion alone. Complementary scanning transmission electron microscopy of vacuum annealed specimens, reveals associated microstructural changes in the oxide films, including local phase transformation to Fe3O4 and the development of nanoscale voids from vacancy coalescence. Point defect formation and migration energies were computed from density functional theory and applied within the context of chemical rate theory to analyze contributions from both interstitial and vacancy mechanisms to self-diffusion in thermal and irradiation conditions. Comparisons are made between calculated, literature and newly measured self-diffusion values, revealing good agreement on the magnitude of radiation-enhanced anion diffusion. Further, the model suggests a transition from vacancy to interstitialcy mechanisms at low temperatures and high oxygen activity, consistent with the varied activation energies reported from prior studies.

iron oxides, isotopic tracers, atom probe tomograp↗