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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Disruption thermal load mitigation with shattered pellet injection on the Joint European Torus (JET)

Disruption mitigation remains a critical, unresolved challenge for ITER. To aid in addressing this challenge, a shattered pellet injection (SPI) system was installed on JET and experiments conducted at a range of thermal energy fractions and stored energies in excess of 7 MJ. The primary goals of these experiments were to investigate the efficacy of the SPI on JET and the ability of the plasma to assimilate multiple pellets. Single pellet injections produced a saturation in total radiated energy (Wrad) with increasing injected neon content, suggesting total radiation of stored thermal energy. Further increases in injected neon quantities resulted in reduced cooling times and current quench (CQ) durations, indicating higher impurity assimilation. No significant variation in CQ duration or W rad was observed when varying the deuterium content at fixed neon quantities. Additionally, higher assimilation, inferred by shorter CQ durations, was measured when a mechanical punch was used to launch the pellets and this was attributed to a lower pellet velocity leading to higher solid content in the pellet plume and larger fragments penetrating deeper into the plasma. Radiation asymmetries averaged over the cooling time were inferred from Emis3D and ranged from 1.6 to 1.9. Asymmetries averaged over the entire disruption sequence were found to increase at higher thermal energy fractions. The radiated energy fractions decreased with increasing thermal energy fractions but this trend was eliminated when toroidal asymmetries were accounted for with Emis3D. Pure deuterium pellets were able to produce cooling times of up to 75 ms with a gradual loss in thermal stored energy of up to 80%. Experiments with multiple pellet injection indicated W rad can be increased through pellet superposition and density can be increased with an additional D2 injection without a reduction in W rad . KPRAD modelling accurately reproduced the cooling times and the CQ duration at high thermal energies. Assimilation estimates from KPRAD indicated CQ rates scale strongly whilst W rad scales weakly and saturates with assimilated neon content. Comparable W rad can be achieved with lower assimilated neon quantities as longer cooling times are attained. Thus reduced neon content can be preferential in a thermal load mitigation scheme as it may reduce radiation asymmetries and prevent flash melting.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Smooth, homogeneous, high-purity Nb 3 Sn superconducting RF resonant cavity by seed-free electrochemical synthesis

Abstract Workbench-size particle accelerators, enabled by Nb 3 Sn-based superconducting radio-frequency (SRF) cavities, hold the potential of driving scientific discovery by offering a widely accessible and affordable source of high-energy electrons and x-rays. Thin-film Nb 3 Sn RF superconductors with high quality factors, high operation temperatures, and high-field potentials are critical for these devices. However, surface roughness, non-stoichiometry, and impurities in Nb 3 Sn deposited by conventional Sn-vapor diffusion prevent them from reaching their theoretical capabilities. Here we demonstrate a seed-free electrochemical synthesis that pushes the limit of chemical and physical properties in Nb 3 Sn. Utilization of electrochemical Sn pre-deposits reduces the roughness of converted Nb 3 Sn by five times compared to typical vapor-diffused Nb 3 Sn. Quantitative mappings using chemical and atomic probes confirm improved stoichiometry and minimized impurity concentrations in electrochemically synthesized Nb 3 Sn. We have successfully applied this Nb 3 Sn to the large-scale 1.3 GHz SRF cavity and demonstrated ultra-low BCS surface resistances at multiple operation temperatures, notably lower than vapor-diffused cavities. Our smooth, homogeneous, high-purity Nb 3 Sn provides the route toward high efficiency and high fields for SRF applications under helium-free cryogenic operations.

Physics↗
NASA NTRS1979

Low cost processes for silicon

The paper describes the multiple process development of low cost processes for manufacture of silicon. A support program includes subtasks for the modeling of reactions and reactors, chemical engineering and solid-state physics studies, and development of impurity concentration measurement procedures. The preliminary economic analyses indicate total product costs ranging from $5.00 to $8.73/kg based on 1000 MT/yr plants. In the studies of impurity effects, a model which considers that degradations of solar cell performance by impurities are primarily due to decreases in base diffusion length was constructed from experimental data.

Lutwack, R.↗
NASA NTRS2011

Oxide Scales Formed on NiTi and NiPtTi Shape Memory Alloys

Ni-49Ti and Ni-30Pt-50Ti (at.%) shape memory alloys were oxidized isothermally in air over the temperature range of 500 to 900 C. The microstructure, composition, and phase content of the scales were studied by SEM, EDS, XRD, and metallography. Extensive plan view SEM/EDS identified various features of intact or spalled scale surfaces. The outer surface of the scale was a relatively pure TiO2 rutile structure, typified by a distinct highly striated and faceted crystal morphology. Crystal size increased significantly with temperature. Spalled regions exhibited some porosity and less distinct features. More detailed information was obtained by correlation of SEM/EDS studies of 700 C/100 hr cross-sections with XRD analyses of serial or taper-polishing of plan surfaces. Overall, multiple layers exhibited graded mixtures of NiO, TiO2, NiTiO3, Ni(Ti) or Pt(Ni,Ti) metal dispersoids, Ni3Ti or Pt3Ti depletion zones, and substrate, in that order. The NiTi alloy contained a 3 at.% Fe impurity that appeared in embedded localized Fe-Ti-rich oxides, while the NiPtTi alloy contained a 2 v/o dispersion of TiC that appeared in lower layers. The oxidation kinetics of both alloys (in a previous report) indicated parabolic growth and an activation energy (250 kJ/mole) near those reported in other Ti and NiTi studies. This is generally consistent with TiO2 existing as the primary scale constituent, as described here.

Smialek, James L.↗
DOE OSTI2022

Commercial aluminum powders, Part I: Particle size characterization and slow heating rate thermal analysis.

We characterized nine commercial aluminum (Al) powders using several methods to measure particle characteristics and thermal analysis, with the goal to understand how these parameters influence energy release. Although it is well-known that lot-to-lot variations in commercial nanoparticles are common, the Al powders were more heterogeneous than anticipated – both with regards to particle size distributions and impurities. Manufacturer specifications – often quoted in the literature without confirmation – were not always accurate for the specific sample lots we investigated. In several cases, different conclusions could be drawn from individual particle size techniques; a combination of multiple techniques provides a clearer picture of the powder properties. Thorough characterization of Al powders is required prior to interpretation of experimental results from a variety of applications. In particular, previous studies have shown contradictory results on the influence of Al on detonation performance, perhaps partially due to insufficient characterization of the Al powders themselves.

36 MATERIALS SCIENCE↗
DOE OSTI2022

FY22 Status Report on the ART-GCR CMVB and CNWG International Collaborations

This work presents the numerical model for the high temperature test reactor (HTTR) loss of forced cooling (LOFC) experiment with the INL codes Griffin, BISON, and RELAP-7, based on the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework. Promising results were obtained, with the overall behavior of the reactor successfully captured. Changes in the heat transfer coupling, as compared to the fiscal year (FY)-21 model, enabled drastic improvement of the steady-state solution, both in terms of computational time and global energy discrepancies. The former was reduced by a factor of roughly 60, whereas the latter decreased from 11% to less than 2%. Furthermore, the discrepancy in the steady-state multiplication factor was improved from +2,300 and +2,900 pcm (for the 30 and 9 MW cases) to -700 and +1,200 pcm, respectively, and now falls well within the large measurement uncertainties stemming from graphite impurities. Validation of the Monte Carlo model used to generate cross sections was also performed against available measurements. Though significant, the discrepancies remain acceptable overall in light of the large uncertainty. Numerous improvements are still needed to better compare with the experiment involving the 9 MW case and to instill greater confidence in the model’s ability to accurately predict the 30 MW behavior. Specifically, the power levels predicted by the 9 MW transient simulation following re-criticality remain low, pointing to an underestimation of the passive cooling of the core. A key aspect of future work will be to better understand the flow pattern during the LOFC event, particularly to determine if natural or forced convection is occurring inside the reactor pressure vessel (RPV). More generally, additional validation data would be immensely useful for further enhancing the numerical model and better matching the experiments. In addition, a more sophisticated thermal-hydraulics model that simulates all the channels as a single system model should be considered to take into account the rest of the primary loop. Finally, even if the results are in better agreement with the experiments, sensitivity analysis and uncertainty quantification will be necessary to evaluate the model uncertainty.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Investigation of core impurity transport in DIII-D diverted negative triangularity plasmas

Abstract Tokamak operation at negative triangularity has been shown to offer high energy confinement without the typical disadvantages of edge pedestals (Marinoni et al 2021 Nucl. Fusion 61 116010). In this paper, we examine impurity transport in DIII-D diverted negative triangularity experiments. Analysis of charge exchange recombination spectroscopy reveals flat or hollow carbon density profiles in the core, and impurity confinement times consistently shorter than energy confinement times. Bayesian inferences of impurity transport coefficients based on laser blow-off injections and forward modeling via the Aurora package (Sciortino et al 2021 Plasma Phys. Control. Fusion 63 112001) show core cross-field diffusion to be higher in L-mode than in H-mode. Impurity profile shapes remain flat or hollow in all cases. Inferred radial profiles of diffusion and convection are compared to neoclassical, quasilinear gyrofluid, and nonlinear gyrokinetic simulations. Heat transport is observed to be better captured by reduced turbulence models with respect to particle transport. State-of-the-art gyrokinetic modeling compares favorably with measurements across multiple transport channels. Overall, these results suggest that diverted negative triangularity discharges may offer a path to a highly-radiative L-mode scenario with high core performance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Plasma Wall Interaction with 3-D Plasma Boundaries

The interaction of the edge plasma and the material surfaces is one of the most critical challenges on the path to harness fusion power as new, fundamental energy source. This challenge typically combines the thrust to reach high density, low temperature (detached) plasmas in front of the divertor target plates as well as understanding the plasma material interaction (PMI) in particular in this regime. The combination of both research thrusts represents an extraordinarily challenging subject encompassing spatial scales spanning nanometers to meters in all states of matter and across a broad energy range. Modeling capabilities, which help to interpret data from nowadays experiments and enable extrapolation to future devices are urgently required. This is in particular true for toroidal magnetic confinement devices with three-dimensional (3D) plasma boundaries. Such plasma boundary geometries occur in tokamaks, when small amplitude magnetic perturbations are used to stabilize the unruly edge plasma or in stellarators, that are inherently 3D plasma confinement devices. In this project, the impact of 3D plasma boundaries on the plasma material interaction (PMI) was assessed. This work focused on plasma boundary conditions, in which high-density conditions at the material surfaces yield mitigation of the otherwise immense heat and particle loads that these materials would see. These so-called high recycling and eventually detached plasma regimes are of great interest for future reactor operation. In the project, key features that are unique to 3D boundaries were explored in comparison to canonically assumed axisymmetric plasma edge situations in tokamaks. In particular, the relevance of the 3D boundary situation in the extrapolation to the plasma boundary solution at ITER, the next step fusion energy experiment under construction as a multi-national, world-wide large-science experiment in southern France, has been explored. The EMC3-EIRENE plasma edge fluid and kinetic neutral transport code has been advanced to cope with the challenging and unprecedented conditions in the ITER boundary plasma including 3D fields that are planned to be used to suppress harmful edge instabilities, the so-called edge localized modes. This is a vital integration challenge for ITER and the results from this grant have provide a leading capability for this assessment. It was shown that the detachment process in a 3D edge solution for ITER follows the recycling regimes that are known from axisymmetric solutions, but that multiple plasma exhaust channels connected to the material surfaces are established which feature individual recycling characteristics. Because these channels touch the material surfaces in the divertor in a 3D geometry, the compatibility with the plasma material interaction (PMI), including erosion and impurity generation has been found to be an important part of the integration challenge. To address this, the fully 3D plasma material interaction code ERO2 has been adapted to these ITER specific geometries and a homogeneous mixing model was implemented, that allows to consider the mixing of Be and Was used at ITER in the PMI modeling. This model enhancement has been used to study non-local migration of Be in the JET ITER like wall configuration and it has been shown that with this model such complex migration processes in ITER relevant plasma shapes and with ITER relevant plasma boundary conditions can be addressed. The combined modeling approach using EMC3-EIRENE as a plasma boundary transport code and the ERO2 specialized PMI model will be an asset for the continued preparations of ITER operation as well as for Fusion Pilot Plant efforts that have emerged in the U.S. during the evolution of this grant. The predictive capability of this numerical tool has been validated at the DIII-D US national fusion facility. Here, dedicated plasma edge diagnostics were implemented to measure the impurity household around a 3D edge plasma during ELM suppression by 3D fields. Dedicated experiments with local material probes using these diagnostics and the state-of-the-art suite of boundary measurements at DIII-D have shown that the 3D perturbation of the plasma edge that is excreted by such 3D control fields yield a perturbation of the plasma boundary flux structure and hence also of the resulting PMI. The 3D boundary plasma is composed out of helical magnetic flux channels that intersect the divertor targets at an angle relative to the main guiding field, i.e., the toroidal magnetic field component of the tokamak. A similar effect has been measured as well on limiter surfaces during the startup campaign at the new stellarator experiment Wendelstein 7-X. These experiments ad initial analysis with the ERO plasma material interaction model, suggested that the place of erosion for a given particle from the surface and its re-deposition can be different in such 3D field geometries yielding potentially a significant level of net-erosion. This is not the case for axisymmetric solutions, where it was shown in the past that the eroded particles are effectively re-deposited into gaps produced by erosion at the same position and hence the net-erosion levels are small. For ITER, the quest to suppress the ELMs and at the same time maintain the integrity of the divertor is an issue, which these fundamental findings will help to resolve. The coupling of this work to the extrapolation in the ITER program has been addressed by both the PI and the lead numerical scientist being ITER Science Fellows in the duration of the contract and forward. A second focus in the exploration of 3D boundary effects on tokamaks and stellarators has been set on the measurement of helium exhaust features with such 3D fields. This is important because He represents the ash of the fusion process and needs to be exhausted. It was shown that 3D field application compatible with suppression of ELMs yields an increase of the helium exhaust performance. The ratio of the effective helium confinement time over the energy confinement time was reduced by almost 50% which demonstrated that the impact of helium accumulation in the plasma core with respect to the confinement of energy to sustain the fusion reaction is significantly improved with such 3D control fields. It was shown that this is the case for tokamaks as well as stellarators. At the Large helical Device in Japan, a similar enhancement of the helium exhaust features when small amplitude additional 3D fields were applied was measured. This is an important additional function of 3D field application and its impact on ITER is presently being studied in combination with investigations of helium exhaust in 3D field geometries of stellarator devices.

3D plasma edge transport↗
NASA NTRS2012

Figures of Merit for Lunar Simulants

At an earlier SRR the concept for an international standard on Lunar regolith simulants was presented. The international standard, ISO 10788, Lunar Simulants, has recently been published. This paper presents the final content of the standard. Therefore, we are presenting an update of the following: The collection and analysis of lunar samples from 1969 to present has yielded large amounts of data. Published analyses give some idea of the complex nature of the regolith at all scales, rocks, soils and the smaller particulates commonly referred to as dust. Data recently acquired in support of NASA s simulant effort has markedly increased our knowledge and quantitatively demonstrates that complexity. It is anticipated that future analyses will further add to the known complexity. In an effort to communicate among the diverse technical communities performing research on or research using regolith samples and simulants, a set of Figures of Merit (FoM) have been devised. The objective is to allow consistent and concise comparative communication between researchers from multiple organizations and nations engaged in lunar exploration. This paper describes Figures of Merit in a new international standard for Lunar Simulants. The FoM methodology uses scientific understanding of the lunar samples to formulate parameters which are reproducibly quantifiable. Contaminants and impurities in the samples are also addressed.

Slane, Frederick A.↗
DOE OSTI2026

Effects of Uranium Impurities in Downblended HEU on HTGR Performance

Many advanced reactor designs require fuel enriched between 5% and 20% 235 U. To assist in producing fuel at these enrichment levels, government-owned inventories of highly enriched uranium can be downblended. However, fuel produced from these inventories contain uranium impurities that are not often found when enriching natural uranium or accounted for when modeling reactor cores. To address this concern, this work models reactor designs like the X-energy Xe-100 and the Ultra Safe Nuclear Company’s Micro Modular Reactor, and compares their performance with fuel from enriching natural uranium to fuel from downblended highly enriched uranium. This paper evaluates the models based on the effective neutron multiplication factor, k eff , effective delayed neutron fraction, β eff , and energy- and spatially dependent neutron flux, ϕ, as well as the fuel, coolant, moderator, and total reactivity temperature feedback coefficients, α F , α C , α M , and α T . The results show that the fuel from downblended highly enriched uranium inventories leads to differences in each of the metrics, especially in the keff values. In the Xe-100–like and Micro Modular Reactor–like models, k eff changes by about 1400 pcm and up to 1200 pcm, respectively. Total reactivity feedback coefficients α T are negative with the impure fuels and the keff values remain above 1 for each core configuration and fuel composition. These results show that the impure fuel compositions do not necessarily prevent achieving key design parameters, such as cycle length, or from operating in a safe condition.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Improved liquid lithium surfaces in the Lithium Tokamak Experiment-β

Advances in vacuum, surface, and lithium conditioning techniques throughout five years of continuous operations in LTX-β have produced mirror-like liquid lithium surfaces and demonstrated the feasibility of high-performance tokamak discharges fully surrounded by liquid metal without significant operational problems. Improvements in conditioning techniques and procedures, including many weeks of baking and accumulation of 70 g of Li, led to reduced residual gasses and clean Li surfaces - all while still maintaining enough operational flexibility for multiple in-vacuum diagnostic upgrades and calibrations. Coatings had a visibly clean appearance, with reflective liquid metal demonstrating good wetting and surface adhesion with films that were now macroscopically thick. Solidified Li showed large crystal grains, while surface science measurements observed reduced impurities in the lithium. Steadily improved plasma performance was achieved with liquid lithium, with discharges able to match solid Li in terms of evolution of I p and n e , including rapid density pumping indicating low recycling. There were indications of moderately increased Li impurity influx, though few significant disturbances by the large liquid surfaces on tokamak operations over hundreds of discharges. Liquid metal plasma facing components are a potential solution to the extreme heat and particle fluxes that could cause unacceptable damage to solid materials, while liquid lithium also has the potential for greatly increased confinement in the low-recycling regime. While many liquid metal approaches are possible, and numerous experiments have been conducted in test stands and small modules in fusion devices, LTX-β is the only tokamak operated while fully surrounded by liquid metal.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Hydrogen and water interactions with CrMnFeCoNi alloy from density functional theory calculations

High entropy alloys (HEAs) are a promising class of materials with remarkable mechanical and catalytic properties. Among these, the quinary CrMnFeCoNi alloy (also called “Cantor alloy”) has attracted considerable attention given its thermodynamic stability and remarkable mechanical properties under different temperatures. Given that various degradation mechanisms involve multiple contaminants, such as hydrogen and water in hydrogen embrittlement and surface poisoning, respectively, understanding their interactions with the Cantor alloy is critical for its practical applications as structural, nuclear, or hydrogen storage material. In this work, we perform first-principles calculations based on Density Functional Theory (DFT) to investigate such interactions when considering various microstructures, including bulk materials and those containing certain defects, such as grain boundaries, stacking faults, and vacancies. We also employ Global Sensitivity Analysis to identify the importance of different factors in the stability of the impurities. We find that the accuracy of the H formation energy is significantly affected by spin polarization and chemical short-range order. The study also identifies a strong tendency for hydrogen interstitials to segregate to Σ5(210)/[001] symmetric tilt grain boundary, even when H concentrations are high, suggesting that a certain type of grain boundaries acts as H sinks within the alloy. Further, this result is reinforced by the low formation energy of vacancy-hydrogen complexes, which can contain multiple hydrogen atoms. Finally, the surface reactivity analysis reveals that the adsorption energy of oxygen and hydroxyl groups is highly sensitive to the specific metal atom involved in the binding, with a clear preference for chromium atoms, which could have implications for the alloy’s oxidation and corrosion behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Three Jahn-Teller States of Matter in Spin-Crossover System Mn(taa)

Three high-spin phases recently discovered in the spin-crossover system Mn(taa) are identified through analysis by a combination of first-principles calculations and Monte Carlo simulation as a low-temperature Jahn-Teller ordered (solid) phase, an intermediate-temperature dynamically correlated (liquid) phase, and an uncorrelated (gas) phase. In particular, the Jahn-Teller liquid phase arises from competition between mixing with low-spin impurities, which drive the disorder, and intermolecular strain interactions. Additionally, the latter are a key factor in both the spin-crossover phase transition and the magnetoelectric coupling. Jahn-Teller liquids may exist in other spin-crossover materials and materials that have multiple equivalent Jahn-Teller axes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Simultaneous Determination of Halogens and Metals in Waste Plastic Pyrolysis Oil by Inductively Coupled Plasma Mass Spectrometry

A major barrier to integrating pyrolysis-derived oil into conventional refinery technology is the presence of impurities, particularly halogens and metals, that can deactivate catalysts. This study presents a novel, cost-effective approach for the simultaneous analysis of a subset of halogens, metals, nonmetals, and metalloids in complex, industrially relevant distilled pyrolysis oil samples, this was previously achievable only through multiple techniques. Excellent results were obtained using a widely accessible inductively coupled plasma mass spectrometry (ICP-MS) method with helium gas mode and standard laboratory consumables, enabling high-throughput analysis and efficient evaluation of adsorbent performance. Sample preparation is straightforward, requiring only dilution in a compatible matrix, and provides accurate and precise quantification, with 75%–137% spike recovery for Be, Ti, V, Cr, Fe, Ni, Co, Cu, As, Se, Mo, Cd, Sb, Tl, and Pb, and 62%–65% spike recovery for Cl and 109%–133% spike recovery for Br. Additionally, an enhanced version of the method using ICP-MS/MS and hydrogen gas is described, which has higher accuracy with 69%–112% spike recovery for Be, B, Ti, V, Fe, Co, Ni, Cu, As, Se, Mo, Cd, Sb, Tl, and Pb, with 85%–102% spike recovery for Cl and 63%–93% spike recovery for Br. Helium mode detection limits for industrially relevant elements (V, Fe, Ni, Cu, As, and Pb) are less than 1.7 µg/kg, and less than 0.2 mg/kg for Br and Cl. Furthermore, this methodology facilitates rapid systematic evaluation of adsorption capacities of materials under time-on-stream conditions and supports robust comparisons across diverse operating environments.

Lazarcik, James [University of Wisconsin-Madison, ↗
DOE OSTI2023

Probing and controlling oxygen impurity diffusion in h -BN semi-bulk crystals

Combining its unique features of ultrawide bandgap (UWBG) and two-dimensional nature, h-BN has been explored for emerging applications such as deep ultraviolet optoelectronic devices and single photon emitters. One of the unusual applications of h-BN is for solid-state neutron detectors by utilizing the property of high thermal neutron capture cross section of B-10 as well as its UWBG properties. Although a record high detection efficiency of 59% has been attained by h-BN detectors, the understanding/minimization of defects and impurities is still needed to further advance the h-BN material and detector technologies. We report metal organic chemical vapor deposition growth and oxygen (O) impurity diffusion in thick h-BN. The diffusion coefficient (D) of O impurities has been measured via the evolution of an oxygen related emission with the etching depth, providing a value of D of ∼ 2 × 10−13 cm2/s at 1450 °C and supporting the interpretation that oxygen in h-BN is a substitutional donor. A multiple-buffer-layer approach was employed to mitigate to a certain degree the issue of oxygen diffusion from sapphire substrate during growth. It was demonstrated that the performance of h-BN neutron detectors fabricated from the wafer incorporating multiple buffer layers was significantly improved, as manifested by the enhanced thermal neutron detection efficiency. The advancement of the crystal growth technology of h-BN semi-bulk crystals creates applications in optoelectronic and power electronic devices utilizing the UWBG semiconductor properties of h-BN, while high efficiency h-BN neutron detectors have the potential to supplant the traditional He-3 gas detectors in various application areas by offering the obvious advantages of UWBG semiconductor technologies.

Physics↗
DOE OSTI2024

Accelerating defect predictions in semiconductors using graph neural networks

First-principles computations reliably predict the energetics of point defects in semiconductors but are constrained by the expense of using large supercells and advanced levels of theory. Machine learning models trained on computational data, especially ones that sufficiently encode defect coordination environments, can be used to accelerate defect predictions. Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of group IV, III–V, and II–VI zinc blende semiconductors, powered by crystal Graph-based Neural Networks (GNNs) trained on high-throughput density functional theory (DFT) data. Using an innovative approach of sampling partially optimized defect configurations from DFT calculations, we generate one of the largest computational defect datasets to date, containing many types of vacancies, self-interstitials, anti-site substitutions, impurity interstitials and substitutions, as well as some defect complexes. We applied three types of established GNN techniques, namely crystal graph convolutional neural network, materials graph network, and Atomistic Line Graph Neural Network (ALIGNN), to rigorously train models for predicting defect formation energy (DFE) in multiple charge states and chemical potential conditions. We find that ALIGNN yields the best DFE predictions with root mean square errors around 0.3 eV, which represents a prediction accuracy of 98% given the range of values within the dataset, improving significantly on the state-of-the-art. We further show that GNN-based defective structure optimization can take us close to DFT-optimized geometries at a fraction of the cost of full DFT. The current models are based on the semi-local generalized gradient approximation-Perdew–Burke–Ernzerhof (PBE) functional but are highly promising because of the correlation of computed energetics and defect levels with higher levels of theory and experimental data, the accuracy and necessity of discovering novel metastable and low energy defect structures at the PBE level of theory before advanced methods could be applied, and the ability to train multi-fidelity models in the future with new data from non-local functionals. The DFT-GNN models enable prediction and screening across thousands of hypothetical defects based on both unoptimized and partially optimized defective structures, helping identify electronically active defects in technologically important semiconductors.

Rahman, Md Habibur (ORCID:000000027705984X)↗
NASA NTRS1971

Radiolysis of water in sealed aluminum capsules - Its prediction and inhibition.

This report presents the results of an investigation into methods of inhibiting the radiolysis of water in sealed aluminum capsules in the Plum Brook Reactor of NASA. Experimental design techniques are employed to identify the measured effects of eight variables and their interactions which control water decomposition and the resultant pressure buildup. Multiple regression analyses are used to develop predictive models for the pressure rise observed in an inpile capsule system. Predictive equations are derived for pressure rise due to the radiolysis of water with air as a cover gas or with helium cover gas containing air as an impurity or mixtures of hydrogen, oxygen, and nitrogen as impurities. Radiation induced reaction products of nitrogen and oxygen are identified as the key to radiolysis behavior. The prevention of radiolysis depends on the exclusion of air or mixtures of nitrogen and oxygen from the system. Pure inert gases, helium, neon, and argon prove to be satisfactory radiolysis inhibitors. This is demonstrated for helium by inpile tests lasting up to 14 days (one reactor cycle) in the Plum Brook Reactor.

Sheibley, D. W.↗
NASA NTRS2003

Long-Term Reliability of High Speed SiGe/Si Heterojunction Bipolar Transistors

Accelerated lifetime tests were performed on double-mesa structure Si/Si0.7Ge0.3/Si npn heterojunction bipolar transistors, grown by molecular beam epitaxy, in the temperature range of 175C-275C. Both single- and multiple finger transistors were tested. The single-finger transistors (with 5x20 micron sq m emitter area) have DC current gains approximately 40-50 and f(sub T) and f(sub MAX) of up to 22 GHz and 25 GHz, respectively. The multiple finger transistors (1.4 micron finger width, 9 emitter fingers with total emitter area of 403 micron sq m) have similar DC current gain but f(sub T) of 50 GHz. It is found that a gradual degradation in these devices is caused by the recombination enhanced impurity diffusion (REID) of boron atoms from the p-type base region and the associated formation of parasitic energy barriers to electron transport from the emitter to collector layers. This REID has been quantitatively modeled and explained, to the first order of approximation, and the agreement with the measured data is good. The mean time to failure (MTTF) of the devices at room temperature is estimated from the extrapolation of the Arrhenius plots of device lifetime versus reciprocal temperature. The results of the reliability tests offer valuable feedback for SiGe heterostructure design in order to improve the long-term reliability of the devices and circuits made with them. Hot electron induced degradation of the base-emitter junction was also observed during the accelerated lifetime testing. In order to improve the HBT reliability endangered by the hot electrons, deuterium sintered techniques have been proposed. The preliminary results from this study show that a deuterium-sintered HBT is, indeed, more resistant to hot-electron induced base-emitter junction degradation. SiGe/Si based amplifier circuits were also subjected to lifetime testing and we extrapolate MTTF is approximately 1.1_10(exp 6) hours at 125iC junction temperature from the circuit lifetime data.

Ponchak, George E.↗