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DOE OSTI2019

Rapid Development of Hybrid Perovskites and Novel Tandem Architectures

Multijunction solar cells based on epitaxially grown III-V materials hold the record for solar energy power conversion efficiency (PCE). However, due to the high cost of fabricating these devices, they are typically only used for concentrator cells and space applications. The overarching goal of this project was to develop low-cost printable hybrid perovskite (HP) materials appropriate and optimized for tandem solar cells with high power conversion efficiency under “1 Sun” illumination. Key results and findings over the course of the project we: Developed higher-performance high-bandgap (1.75 eV) perovskite materials and devices. In particular, we explored tens-of-thousands of compositions for high bandgap perovskites, achieving quasi-Fermi level splitting of 1.35 eV for a 1.75 eV bandgap material. We achieved World-record open circuit voltages from single junction p-i-n devices, 1.24 V from 1.75 eV bandgap material, which is what is preferable for tandems with a PCE of 14.3% using a guanidinium/formanadinium/ cesium alloyed lead iodobromide. We also developed a series of World-record efficiency devices at higher band-gaps based on 2D/3D perovskites using PEA. Developed higher-performance low-bandgap (1.35 eV) perovskite materials and devices. In particular, we developed a 1.35 eV bandgap perovskite of composition MAPb0.5Sn0.5(I0.8Br0.2)3 and showed its superiority to MAPb0.75Sn0.25I3. High efficiency solar cells were fabricated using PEDOT:PSS and doped-ICBA as HTL and ETL, respectively. Short circuit currents of 25.7 mA/cm2 and PCEs of 17.1% were obtained. Developed mechanically stacked 4-terminal CIGS-Perovskite tandems with PCE of 18.8% and monolithic 2-terminal CIGS-Perovskite tandems with PCE of 8.5%. The low efficiency of the monolithic device is a result of the high surface roughness of the solution processed CIGS bottom cells. This is not an intrinsic problem for CIGS-perovskite tandems, but does mean that smooth evaporated or sputtered CIGS films likely need to be used, unless a polishing step is employed. Developed monolithic 2-terminal Perovskite-Perovskite tandems with a stabilized PCE of 18.5%. This was the World-record perovskite-perovskite monolithic tandems for over a year in 2017-2018. Revealed that light is not an essential component of the so-called “light-induced” phase segregation. By using charge injection in the dark and electroluminescence, we showed that the presence of electrons in the conduction band and hole in the valence band is sufficient to drive the nearly ubiquitously observed phase segregation in high bandgap perovskites. Developed a new method to simultaneously measure absolute intensity photoluminescence and photoconductivity and use them to obtain simultaneous in-situ measurement of quasi-Fermi level splitting and diffusion length. This is important since it provides a proxy for device Voc and device Jsc. In addition, 67 papers were published with support from this award that detail many more advances in the field, including numerous publications in high impact journals such as Nature Photonics, Advanced Materials, ACS Energy Letters, and Energy and Environmental Science.

14 SOLAR ENERGY↗

DOE OSTI2021

3-D Prismatic Packaging Methodologies for Wide Band Gap Power Electronics Modules

In a power module the parasitic inductance limits the dynamic high-frequency performance, and the area of the cooling surfaces limits the power capability. This paper presents a new 3D power electronic design methodology based on the concept of mutual inductance cancellation and multi-sided heat transfer. New 3D prismatic packaging concepts are proposed for Wide Band Gap (WBG) power devices, where the devices can be mounted at acute angles to adjacent interconnects or other devices. Discussion is given on electrical and thermal path optimization in a 3D space. To validate the 3D prismatic packaging methodology, a 1200V/50A SiC half-bridge power module is fabricated and tested for electrical and thermal performance and results are compared with simulations. The power density calculated for the module is 12 kW/in3 (including heatsink) and shows a 31.3% inductance reduction compared to a 2D planar module. Finally, design guidance suggested for utilizing prismatic structures is provided, together with suggested future work in the area. This paper presents the first reported true 3D power module.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Towards a NEAMS-based high-fidelity model of the MARVEL reactor

This report outlines the progress of Idaho National Laboratory in developing a high-fidelity and high-resolution model of the Microreactor Applications Research Validation and Evaluation reactor. The model was developed under the Nuclear Energy Advanced Modeling and Simulation microreactor application driver at Idaho National Laboratory. The overarching objective of this activity is the development of a high-fidelity multiphysics MARVEL model using NEAMS tools, and to verify and validate NEAMS tools against MARVEL reference simulation and experimental data, respectively. This is a unique opportunity to conduct multiphysics analysis on a soon-to-be-deployed microreactor. This multiphysics model developed under the NEAMS-funded INL microreactor application driver leverages three single-physics models coupled via the MOOSE’s MultiApp and Transfer systems. The latter systems enable in-memory data transfer between MOOSE-based and MOOSE-wrapped applications. The first single-physics model, that functions as main application, leverages Griffin to model the neutron transport in the core through the discontinuous finite element (DFEM) discrete ordinates solver (SN). Several optimization flags that were developed by the Griffin developer team were beta-tested to enhance the solver’s performance. These include the combined use of using_average_xs and update_averaged_xs_on that enable to avoid expensive on-the-fly cross sections evaluations at each linear iterations in favor of evaluations of the macroscopic cross sections at each Picard iteration. The second single-physics model uses BISON to handle solid heat transfer and asymptotic hydrogen redistribution analysis in the fuel. While the model returns consistent results for the temperature and hydrogen distribution in the fuel, a mismatch was noticed in the calculated temperature in the reflector due to the value of the gap conductance used in our model. Ongoing investigations are being performed to assess the origin of this discrepancy. Finally, the System Analysis Module (SAM) was used to model the flow of the sodium-potassium eutectic in the primary loop. A first verification was also performed showing good agreement in terms of mass flow rate and inlet temperature. All mesh files were generated using the MOOSE Reactor module, removing the need for external meshing tools. Notably, this workscope represents one of the initial applications of the MOOSE Reactor module for modeling highly irregular geometries. The use of the reactor module significantly streamlined the mesh generation process. The full multiphysics mode, that combines all the single physics models, was leveraged to conduct initial steady-state multiphysics simulations to compute power, and temperature distribution in the reactor. Initial testing was performed for transient simulations as well. In this case, the new checkpoint restart capability for eigenvalue calculations was tested showing the capability for streamlined restart of transient calculations. Future work will focus on improving the fidelity of the model by performing comprehensive code-to-code comparisons. For instance, the full-core Griffin neutronics model will be benchmarked against MCNP reference results, that were provided by the MARVEL design team. Additionally, the SAM T/H model will be verified against reference RELAP-5 results for selected accident scenarios. Besides code-to-code verification exercises, the model fidelity will be improved by replacing the single-channel SAM model with a more complex SAM-Pronghorn coupled model, in which the sub-channel capability is deployed to obtain radial temperature resolution in the coolant. This model will be developed in synergy with the NEAMS thermal hydraulics team.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2019

Full-core analysis for FeCrAl enhanced accident tolerant fuel in boiling water reactors

The impact of replacing Zircaloy with FeCrAl, a candidate enhanced accident-tolerant fuel cladding material, was evaluated for 10 × 10 boiling water reactor fuel bundles. Results from a series of full-core parametric studies estimated that replacing UO 2 /Zircaloy with UO 2 /FeCrAl would require an average enrichment increase of 0.6% 235 U throughout the fuel lattice with the cladding and channel box thicknesses halved and fuel pellet diameter increased. Full-core results indicated that UO 2 /FeCrAl models with these geometric/enrichment specifications matched the base UO 2 /Zircaloy cycle length of 527 effective full power days. Optimization studies of the full-core design established loading and control blade patterns for both Zircaloy and FeCrAl models. A side study was conducted modeling a hybrid fuel bundle consisting of FeCrAl cladding and a SiC/Ni/Cr channel box. By halving the cladding thickness, the enrichment level required was less than that of the Zircaloy base case design after performing loading pattern optimization of the hybrid bundle core. Lastly, the thermomechanical performance of a Zircaloy-cladded fuel rod was compared to that of a FeCrAl system. Results from this analysis show that, if starting from the same fuel-cladding gap thickness, a FeCrAl-clad fuel rod operates with a greater average fuel centerline temperature, comparable axial elongation and radial displacement, and longer time to gap closure compared to a Zircaloy-clad fuel rod. Furthermore, this fuel performance analysis was primarily based on the commercial Kanthal APMT FeCrAl alloy but also used available data for the C35M FeCrAl alloy developed at Oak Ridge National Laboratory.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2019

Design of graphene-based hybrid waveguides for nonlinear applications

The extraordinary properties of a monolayer graphene can be effectively utilized in integrated optoelectronic devices. Therefore, the optical properties and the effective parameters on the graphene’s conductivity are calculated at the telecom wavelength 1.55 µm. Next, the different types of photonic and plasmonic hybrid waveguides based on graphene are designed for nonlinear applications such as frequency conversion processes. The fundamental proposed structure consists of a LiNbO{sub 3} layer, a single graphene layer and a dielectric gap between the graphene and LiNbO{sub 3} to support the nonlinear applications such as second harmonic generation. The waveguide’s performance is analyzed in terms of the intensity of electric field, LiNbO{sub 3} thickness, the gap refractive index, mode effective index and propagation loss while the graphene’s chemical potential is varied with an applied gate voltage. According to the results, a sudden rise in propagation loss at µ{sub c} = 0.493 eV (where the permittivity of graphene is almost zero) is observed. At last, a plasmonic hybrid waveguide consisting of a silver strip and a graphene layer placed between the metal and LiNbO{sub 3} layer is presented and the effect of the graphene’s chemical potential on the mode effective index and the propagation length are studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Transition of Spent Nuclear Fuel to Dry Storage: Modeling activities concerning aluminum spent nuclear fuel cladding integrity

In 2017, a report was prepared by the Spent Nuclear Fuel Working Group in 2017 and titled “Technical Considerations and Challenges for Extended (>50 Years) Dry Storage” [1-2]. In this report several key scientific issues were identified pertaining to the problem of aluminum spent nuclear fuel (ASNF) and its safe removal from wet storage with subsequent drying and transfer to dry storage at the Department of Energy (DOE) Idaho National Laboratory (INL). This report outlines two modeling analyses performed for aluminum and aluminum oxides. The first analysis examined the solubility of aluminum oxides as a function of temperature and pH. This report presents existing literature produced as far back as the 1950’s and including significant analysis and reporting performed at Alcoa in the 1980’s. The primary technical gap was the lack of solubility data beyond that reported at standard temperature (25°C). The analysis examined these solubility curves as a function of temperature as well as phase type. The pH value of minimum solubility shifted with temperature but was insensitive to the oxide phase type. The solubility increases with temperature as would be expected, where an order of magnitude increase was observed from 25°C and 90°C. This data provides greater information to understand the various conditions experiences by ASNF including in dry storage in cases where water filming may occur. A second thermodynamic analysis was performed to examine the aluminum phase behavior as a function of temperature. This was performed to understand limitations and possible problems with fuel drying at elevated temperatures. Based on what has been established in previous reports, water remains chemically entrained within boehmite until temperatures exceeding 400°C. Analysis showed that significant phase changes occurred with highly alloyed AA6061 and AA5052 while the more pure aluminum (AA1100) showed nearly ideal behavior (i.e. limited phase changes). In the case of the more alloyed AA5052 and AA6061, the phase changes could take place at relatively low temperatures (100°C to 250°C), and thus may have already experienced some of these phase changes in service. As results are thermodynamic in nature, assessment of kinetics will be examined to determine if the phase changes are a concern for the relatively short fuel drying step.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

SAVY-4000 Finite-Element Drop Test Analysis

PFE Auxiliary Systems conducted drop testing on SAVY-4000 containers to evaluate structural response under 12-foot drop conditions. In support of that effort, a finite-element modeling capability was developed to simulate drop response across multiple container sizes and impact orientations. The purpose of this work was to provide a consistent analysis framework that could support interpretation of testing, compare response trends across multiple configurations, and generate quantities of interest for later comparison with experimental data. More broadly, the analysis and testing were intended to assess whether the containers continued to perform their primary function after a 12-foot drop, namely maintaining structural integrity and containment of the contents. The modeling approach combined an implicit preload analysis with an explicit drop simulation so that each drop event began from a mechanically realistic assembled condition, including compression of the silicone O-ring. Separate models were developed for 2-quart, 5-quart, 12-quart, and 10-gallon containers. The results were evaluated in terms of strain-gauge response, collar-lid gap behavior, and accumulated plastic strain. In addition, parametric studies were performed on the 2-quart container to assess sensitivity to O-ring stiffness, friction, canister thickness, geometry tolerance, and mesh density. The simulations showed that predicted drop responses depended strongly on both container size and drop orientation. Gap metrics identified cases in which the predicted collar-lid opening exceeded the nominal O-ring cross-section threshold, while plastic strain metrics identified localized regions of elevated permanent deformation. Parametric studies showed that the predicted response was especially sensitive to the assumed O-ring stiffness and contact friction, while the geometry tolerance study produced smaller changes in the cases examined. The main value of this work was that it established a repeatable modeling and simulation workflow to support drop-test implementation, evaluate effects of future configuration changes, and understand modeling assumptions that most influenced predicted response. At the current stage, the results were viewed as preliminary model predictions rather than validated predictions. The next step would be to compare drop-test data to the model so that predictive values of the workflow could be refined and used with greater confidence to assess whether the containers maintained structural integrity and containment of the contents after a 12-foot drop.

42 ENGINEERING↗

DOE OSTI2015

Fabrication and characterization of inverted organic solar cells using shuttle cock-type metal phthalocyanine and PCBM:P3HT

Inverted organic solar cells using shuttle cock-type phthalocyanine, semiconducting polymer and fullerenes were fabricated and characterized. Photovoltaic and optical properties of the solar cells with inverted structures were investigated by optical absorption, current density-voltage characteristics. The photovoltaic properties of the tandem organic solar cell using titanyl phthalocyanine, vanadyl phthalocyanine, poly(3-hexylthiophene) (P3HT) and [6, 6]-phenyl C{sub 61}-butyric acid methyl ester (PCBM) were improved. Effect of annealing and solvent treatment on surface morphologies of the active layer was investigated. The photovoltaic mechanisms, energy levels and band gap of active layers were discussed for improvement of the photovoltaic performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2009

Developing a Gap Taxonomy to Address Crew Health Risks in NASA's Human Research Program

The mission of NASA's Human Research Program (HRP) is to understand and reduce the risk to crew health and performance in exploration missions. The HRP addresses 27 specific risks by identifying and then filling gaps in understanding the risks and in the ability to disposition the risks. The primary bases for identifying gaps have been past experience and requirements definition. This approach has been very effective in identifying some important, relevant gaps, but may be inadequate for identifying gaps outside the past experience base. We are exploring the use of a gap taxonomy as a comprehensive, underlying conceptual framework that allows a more systematic identification of gaps. The taxonomy is based on these stages in medical care: prediction, prevention, detection/diagnosis, treatment, monitoring, rehabilitation, and lifetime surveillance. This gap taxonomy approach identifies new gaps in HRP health risks. Many of the new gaps suggest risk reduction approaches that are more cost effective than present approaches. A major benefit of the gap taxonomy approach is to identify new, economical approaches that reduce the likelihood and/or consequence of a risk.

Kundrot, Craig E.↗

DOE OSTI2016

Terbinafine inhibits gap junctional intercellular communication

Terbinafine is an antifungal agent that selectively inhibits fungal sterol synthesis by blocking squalene epoxidase. We evaluated the effect of terbinafine on gap junctional intercellular communication (GJIC). Fluorescence recovery after photobleaching (FRAP) and I-YFP GJIC assays revealed that terbinafine inhibits GJIC in a reversible and dose-dependent manner in FRT-Cx43 and LN215 cells. Treatment with terbinafine did not affect Cx43 phosphorylation status or intracellular Ca{sup 2+} concentration, well-known action mechanisms of various GJIC blockers. While a structurally related chemical, naftifine, attenuated GJIC, epigallocatechin gallate, another potent squalene epoxidase inhibitor with a different structure, did not. These results suggest that terbinafine inhibits GJIC with a so far unknown mechanism of action. - Highlights: • In vitro pharmacological studies were performed on FRT-Cx43 and LN215 cells. • Terbinafine inhibits gap junctional intercellular communication in both cell lines. • The inhibitory effect of terbinafine is reversible and dose-dependent. • Treatment of terbinafine does not alter Cx43 phosphorylation or cytosolic Ca{sup 2+} concentration. • Inhibition of squalene epoxidase is not involved in this new effect of terbinafine.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Range-separated thermal hybrid exchange-correlation density functional for accurate band-gap calculations of warm dense matter

Here, in this study, we present a range-separated thermal hybrid exchange-correlation (XC) functional, termed RS-KDT0, which provides highly accurate band-gap predictions at elevated temperature while reducing the computational cost relative to thermal global hybrid functionals. At zero temperature, RS-KDT0 recovers the widely used ground-state range-separated hybrid functional HSE06. To assess its performance across temperature regimes, we conducted static calculations of electronic pressure, band gaps, and band structures. RS-KDT0 exhibits the same level of accuracy as HSE06 in the low-temperature regime and demonstrates improved agreement with finite-temperature GW calculations at elevated temperatures when compared to other thermal XC functionals such as the generalized gradient approximation (GGA)-level KDT16 and the global hybrid KDT0.

density functional theory↗

DOE OSTI2025

Ship Motion Testing Needs Evaluation

The American Bureau of Shipping performed an evaluation of national maritime nuclear testing capabilities and determined there currently is an inability to test maritime nuclear power plants in a ship motion environment. A Ship Motion Test Facility (SMTF) is proposed to fill this gap. To inform design of this facility, this report documents an evaluation performed by a panel of technical experts that identifies key physical phenomena associated with maritime nuclear power plant operation that are important to safety and reliability and have a low state of knowledge. This evaluation concluded that all of the major test needs to understand a nuclear plant's behavior in a ship motion environment are for thermal-hydraulics related phenomena. Based on this finding, the evaluation panel concluded that the SMTF would not be required to use nuclear fuel to provide a heat source for the fluids. This would significantly decrease the cost, timeline, and complexity for this test facility to enable the advancement of maritime nuclear technology.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2014

Second harmonic generation from direct band gap quantum dots pumped by femtosecond laser pulses

We report on nonlinear optical experiments performed on Cu{sub 2}S quantum dots (QDs) pumped by femtosecond laser pulses. We conduct a theoretical simulation and experiments to determine their second harmonic generation characteristics. Furthermore, we demonstrate that the QDs have a second harmonic generation conversion efficiency of up to 76%. Our studies suggest that these Cu{sub 2}S QDs can be used for solar cells, bioimaging, biosensing, and electric detection.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

zPerf: A Statistical Gray-Box Approach to Performance Modeling and Extrapolation for Scientific Lossy Compression

With the scaling up of simulation-based scientific discovery on high-performance computing systems, the disparity between compute and I/O has increased, forcing domain scientists to save only a small amount of simulation data to persistent storage. This can result in the loss of essential physics fields that are needed for data analysis. While error-bounded lossy compression has made tremendous progress in bridging the gap between compute and I/O, the lack of understanding of compression performance remains a key hurdle to its wide adoption. Here, in this work, we present zPerf, a statistical gray-box performance modeling approach for scientific lossy compression. Our contributions are threefold: 1) We develop zPerf to estimate the performance of lossy compression techniques, based on in-depth understanding and statistical modeling for data features and core compression metrics; 2) We demonstrate the in-detailed implementation of zPerf using two case studies, where we derive the performance modeling for SZ and ZFP, two leading lossy compressors; 3) We evaluate the effectiveness of zPerf on real-world datasets across various domains. Based on the evaluation, we demonstrate the efficacy of the zPerf performance model; 4) We further discuss three case studies where zPerf is applied to extrapolate the compression ratio of SZ and ZFP with alternative encoding schemes as well as ZFP with an alternative transform scheme. Through the case studies, we demonstrate the potential of zPerf for exploring the design space of lossy compression, which has hardly been studied in the literature.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Application of BISON to UO 2 MiniFuel fission gas release analysis

There has been a recent push to accelerate fuel qualification by developing revolutionary capabilities to reduce irradiation periods, and thereby, reduce the time required to qualify a new fuel system. One such capability is the MiniFuel irradiation capsule designed to miniaturize fuel samples and irradiate “mini” fuel samples under isothermal temperature conditions. MiniFuel allows steady-state irradiations to decouple the traditionally coupled fission rate (i.e., power) and temperature parameters to understand and generate microstructures observed in fuel operated in a commercial reactor. Furthermore, this process offers the possibility to gather in situ data as well as postirradiation or transient data such as thermal conductivity, specific heat, fission gas diffusion and release, etc. However, accelerating fuel qualification is not solely reliant on generating large amounts of data but also on developing an informed test matrix designed to rapidly generate impactful data. Additionally, this process is reliant on fuel performance codes, such as BISON, to evaluate MiniFuel irradiations using existing material models. This process pinpoints model/data gaps, identifies desired irradiation conditions, and subsequently supports model validation and development. This work describes the use of BISON to perform a number of sensitivity studies designed to understand conditions that lead to fission gas release (FGR) under steady-state isothermal irradiation conditions and temperature transient conditions. The model is applied to a UO 2 MiniFuel example and shows an overall good qualitative agreement with experimental FGR annealing tests under different temperature conditions. It also accounts well for microstructural effects on FGR. When quantitatively compared with FGR data from previously irradiated 103 MWd/kgU UO 2 discs under thermal annealing, the model shows a less satisfactory agreement with the experimental data. Finally, a UO 2 MiniFuel test matrix is proposed to help to extend the model's operational range and validate the new FGR model capabilities to higher burnups and transient conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Building America FY 2016 Annual Report: Building America Is Driving Real Solutions in the Race to Zero Energy Homes

The U.S. Department of Energy (DOE) Building America Program enables the transformation of the U.S. housing industry to achieve energy savings through energy-efficient, high-performance homes with improved durability, comfort, and health for occupants. Building America bridges the gap between the development of emerging technologies and the adoption of codes and standards by engaging industry partners in applied research, development, and demonstration of high-performance solutions.

2016↗

NASA NTRS1992

Gamma radiation from pulsar magnetospheric gaps

We investigate the production of gamma rays in two pulsar emission models: the 'polar cap' model and the 'outer cap' model. For the former, we have performed detailed simulations of energetic electrons flowing in the vacuum dipole open field line region. In the outer gap case, we generate light curves for various magnetosphere geometries. Using data from radio and optical observations, we construct models for specific viewing angles appropriate to the Crab and Vela pulsars. Phase-resolved spectra are also computed in the polar cap case and provide signatures for testing the models. The calculations have been extended to include millisecond pulsars, and we have been able to predict fluxes and spectra for populations of recycled pulsars, which are compared to COS B data for globular cluster populations.

Chiang, James↗

DOE OSTI2016

Building America FY 2016 Annual Report: Building America Is Driving Real Solutions in the Race to Zero Energy Homes

2016↗