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At least 1,369 records · Page 76

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DOE OSTI2020

Evaluation of Nuclear Spent Fuel Disposal in Clay-Bearing Rock - Process Model Development and Experimental Studies

The DOE R&D program under the Spent Fuel Waste Science Technology (SFWST) campaign has made key progress in modeling and experimental approaches towards the characterization of chemical and physical phenomena that could impact the long-term safety assessment of heat-generating nuclear waste disposition in deep clay/shale/argillaceous rock. International collaboration activities such as heater tests and postmortem analysis of samples recovered from these have elucidated key information regarding changes in the engineered barrier system (EBS) material exposed to years of thermal loads. Chemical and structural analyses of sampled bentonite material from such tests has as well as experiments conducted on these are key to the characterization of thermal effects affecting bentonite clay barrier performance and the extent of sacrificial zones in the EBS during the thermal period. Thermal, hydrologic, and chemical data collected from heater tests and laboratory experiments has been used in the development, validation, and calibration of THMC simulators to model near-field coupled processes. This information leads to the development of simulation approaches (e.g., continuum vs. discrete) to tackle issues related to flow and transport at various scales of the host-rock and EBS design concept. Consideration of direct disposal of large capacity dual-purpose canisters (DPCs) as part of the back-end SNF waste disposition strategy has generated interest in improving our understanding of the effects of elevated temperatures on the EBS design. This is particularly important for backfilled repository concepts where temperature plays a key role in the EBS behavior and long-term performance. This report describes multiple R&D efforts on disposal in argillaceous geologic media through development and application of coupled THMC process models, experimental studies on clay/metal/cement barrier and host-rock (argillite) material interactions, molecular dynamic (MD) simulations of water transport during (swelling) clay dehydration, first-principles studies of metaschoepite (UO 2 corrosion product) stability, and advances in thermodynamic plus surface complexation database development. Drift-scale URL experiments provides key data for testing hydrological-chemical (HC) model involving strong couplings of fluid mixing and barrier material chemical interactions. The THM modeling focuses on heater test experiments in argillite rock and gas migration in bentonite as part of international collaboration activities at underground research laboratories (URLs). In addition, field testing at an URL involves in situ analysis of fault slip behavior and fault permeability. Pore-scale modeling of gas bubble migration is also being investigated within the gas migration modeling effort. Interaction experiments on bentonite samples from heater test under ambient and elevated temperatures permit the evaluation of ion exchange, phase stability, and mineral transformation changes that could impact clay swelling. Advances in the development, testing, and implementation of a spent nuclear fuel (SNF) degradation model coupled with canister corrosion focus on the effects of hydrogen gas generation and its integration with Geologic Disposal Safety Assessment (GDSA). GDSA integration activities includes evaluation of groundwater chemistries in shale formations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2021

Tailoring Cementitious Materials Towards Value-Added Use of Large CO 2 Volumes

Hydraulic cements with alternative chemistries were developed for large-volume and value-added use of carbon dioxide. The hydraulic cements were processed using the energy-efficient mechanochemical technique at room temperature and atmospheric pressure. Carbon dioxide was captured directly from combustion emissions during processing. For this purpose, mechanochemical processing of hydraulic cements was accomplished under a flow of combustion emissions prior to the release of emissions to the atmosphere. The process removed a significant fraction of carbon dioxide from combustion emissions. The hydraulic cements captured carbon dioxide at about 10% of their weight. Two hydraulic cement chemistries were developed, and their mechanochemical processing was successfully scaled-up. The characteristic feature of one chemistry was its relatively low (near-neutral) pH where the integration of carbon dioxide yielded clear value. The second cement chemistry was based on alkali activation of industrial wastes. This chemistry could make value-added use of carbon dioxide, but it had to be refined to control the pH drop caused by CO 2 integration. These two cements render binding effects upon hydration by forming a combination of stable carbonates and aluminosilicates or phosphates. Efforts to develop cement chemistries based solely on carbonates were not successful. The mechanochemical process was found to integrate carbon dioxide into the alternative cement chemistries in the form of disordered and metastable carbonates. During hydration reactions, the disordered/metastable carbonates are either transformed into stable carbonate phases with desired binding efforts, or carbonates get integrated into the primary inorganic binders (hydrates). When compared with mechanochemical processing in pure carbon dioxide, mechanochemical processing in combustion emissions produced hydraulic cements with improved engineering properties. The mechanochemical process was scaled-up, and its variables as well as the raw materials formulations were optimized for implementation at pilot scale. Scale-up was found to enhance the carbon capture potential and the engineering qualities of the resulting hydraulic cements. This was because scale-up raises the intensity of mechanical energy input to raw materials. Certain mechanochemical phenomena cannot be induced, irrespective of the cumulative mechanical energy input, unless the intensity of impact is raised above a minimum level that cannot be achieved in laboratory-scale implementation of the process. Due to this effect, the duration of the mechanochemical process as well as its energy demand could be reduced significantly (by an order of magnitude) upon transition from laboratory to pilot scale, with the hydraulic cements produced at pilot scale offering engineering properties that were superior to those realized in laboratory-scale mechanochemical processing. The hydraulic cements produced at pilot scale via mechanochemical processing under a flow of combustion emissions were thoroughly characterized. They were found to meet standard requirements for ‘General Use’ hydraulic cements. They were compatible with the industrial-scale concrete production and construction practices that are used with the currently prevalent hydraulic cements. The new hydraulic cements with integrated carbon dioxide were found to offer distinct advantages over the currently prevalent Portland cement in terms of net carbon footprint and energy content. The combined raw materials and energy costs of the new hydraulic cements are competitive, and major cost savings can be realized because of the simplified production process that significantly lowers the capital investment in cement production plants. Mechanochemical processing of the new hydraulic cements under a flow of combustion emissions can be implemented using some existing components of cement manufacturing plants; this facilitates adoption of the technology by the cement industry.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Three New EMP Analysis Methods [Slides]

Three analysis techniques are presented. One is a new method of doing spectrograms that gives full time resolution and optimum frequency resolution. Another is a method that uses the phase of the Fourier transform of the signal rather than the magnitude of narrow band receivers. With one FFT, one can obtain 1000’s of TOA-frequency pairs to fit to that are unaffected by any magnetic field that the signal encounter during propagation. The third method dechirps the signal in a manner that identifies the STEC and VTOA that finds when the signal has both ionospheric modes equally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Novel ceramic capacitors with ultrahigh energy density and efficiency (Final Technical Report)

Antiferroelectric ceramics are a special class of material that have shown great potential as the dielectric in electrical capacitors due to their high energy- and power-density. During each charge-discharge cycle, the ceramic undergoes transformation to a ferroelectric phase and resumes its antiferroelectric phase. The hysteresis associated with the transitions leads to a mediocre energy efficiency and service lifetime of antiferroelectric capacitors and, hence, their almost absence in commercial products. Under the support of this research project, we first formulated a universal lattice-compatibility theory that included electrostatic polarization energy along with elastic energy and thermal energy to understand the origin of the hysteresis in antiferroelectric oxides. Guided by this compatibility theory, we conducted high-throughput density functional theory (DFT) calculations to assess chemical modifiers and their effect on crystal structures of 400+ PbZrO 3 -based compositions. Down-selected compositions were experimentally validated for their suppressed hysteresis and higher energy efficiency. The verified low-hysteresis compositions were then expanded to an antiferroelectric ceramic library with nearly 500 new compositions (more than 1,500 samples) using high-throughput experiments involving ceramic synthesis and property screening. The large quantity of data generated (theory and experimental) in these tasks were processed by machine-learning techniques and identified trends were fed to the next iteration. In the end, we successfully discovered four compositions with near-zero hysteresis, yielding a world-record energy efficiency of 98.2% at an energy density of 3.0 J/cm 3 . Furthermore, our antiferroelectric ceramic capacitor reaches 79.5 million charge-discharge cycles lifetime, a factor of 80 enhancement over previous antiferroelectric ceramics with large hysteresis. These research accomplishments have not only met the milestones set in the SOPO, but also led to two patent filings, three journal publications (one of them was in Advanced Materials, impact factor 29.4), and nine oral presentations at various venues. Through the course of the project, three postdocs, four Ph.D. students, and one M.S. student were trained. In short, our project established a new methodology in searching next-generation functional ceramics on the fundamental side and discovered several high-efficiency antiferroelectric compositions for capacitors on the applied side. Once fabricated into the multilayer form for commercial applications, these ceramic capacitors can potentially enable the high temperature high power density DC-link capacitors that are critical for the next generation inverters in electric vehicles. The project also significantly contributed to the nation’s workforce development in the STEM fields.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Application of the principle of similarity fluid mechanics

The principle of similarity applied to fluid mechanics is described and illustrated. The concept of transforming the conservation equations by combining similarity principles for thermophysical properties with those for fluid flow is examined. The usefulness of the procedure is illustrated by applying such a transformation to calculate two phase critical mass flow through a nozzle.

Hendericks, R. C.↗

NASA NTRS1979

Computation of cofactors of /sI-A/ with applications

An alternate approach for computing the determinant and the cofactors of the (sI-A) matrices is presented along with a numerical code for implementing this method with the aid of transforming a matrix to phase variable canonical form. Danilevskii's method was routinely used in this capacity for systems up to 26th order and it appears that this technique is also applicable to much higher order systems.

Mitchell, J. R.↗

NASA NTRS1979

Application of the principle of similarity fluid mechanics

Possible applications of the principle of similarity to fluid mechanics is described and illustrated. In correlating thermophysical properties of fluids, the similarity principle transcends the traditional corresponding states principle. In fluid mechanics the similarity principle is useful in correlating flow processes that can be modeled adequately with one independent variable (i.e., one-dimensional flows). In this paper we explore the concept of transforming the conservation equations by combining similarity principles for thermophysical properties with those for fluid flow. We illustrate the usefulness of the procedure by applying such a transformation to calculate two phase critical mass flow through a nozzle.

Hendricks, R. C.↗

NASA NTRS1988

Shock effects in meteorites

The impacts that can occur between objects on intersecting solar system orbits can generate shock-induced deformations and transformations, creating new mineral phases or melting old ones. These shock-metamorphic effects affect not only the petrography but the chemical and isotopic properties and the ages of primordial meteoritic materials. A fuller understanding of shock metamorphism and breccia formation in meteorites will be essential not only in the study of early accretion, differentiation, and regolith-evolution processes, but in the characterization of the primordial composition of the accreted material itself.

Stoeffler, D.↗

NASA NTRS1993

Self-Amplified Optical Pattern Recognizer

Self-amplified optical pattern recognizers developed for use in recognition of patterns, in optical computing, and in optoelectronic neural networks. In recognizer, photorefractive crystal serves as medium in which one holographically records diffraction-grating filter representing pattern with which recognition sought. Apparatus "self-amplified" because signal amplified within filter to many orders of magnitude greater than in prior optical pattern recognizers. Basic principle of operation applicable to many types of correlation filters, including (but not limited to) Vander Lugt matched filters, joint-transform filters, and phase-only filters.

Liu, Hua-Kuang↗

NASA NTRS1993

Advanced transponders for deep space applications

Three architectures for advanced deep space transponders are proposed. The architectures possess various digital techniques such as fast Fourier transform (FFT), digital phase-locked loop (PLL), and digital sideband aided carrier detection with analog or digital turn-around ranging. Preliminary results on the design and conceptual implementation are presented. Modifications to the command detector unit (CDU) are also presented.

Nguyen, Tien M.↗

NASA NTRS1995

Discrete Gabor Filters For Binocular Disparity Measurement

Discrete Gabor filters proposed for use in determining binocular disparity - difference between positions of same feature or object depicted in stereoscopic images produced by two side-by-side cameras aimed in parallel. Magnitude of binocular disparity used to estimate distance from cameras to feature or object. In one potential application, cameras charge-coupled-device video cameras in robotic vision system, and binocular disparities and distance estimates used as control inputs - for example, to control approaches to objects manipulated or to maintain safe distances from obstacles. Binocular disparities determined from phases of discretized Gabor transforms.

Weiman, Carl F. R.↗

NASA NTRS2003

On the Hilbert-Huang Transform Data Processing System Development

One of the main heritage tools used in scientific and engineering data spectrum analysis is the Fourier Integral Transform and its high performance digital equivalent - the Fast Fourier Transform (FFT). The Fourier view of nonlinear mechanics that had existed for a long time, and the associated FFT (fairly recent development), carry strong a-priori assumptions about the source data, such as linearity and of being stationary. Natural phenomena measurements are essentially nonlinear and nonstationary. A very recent development at the National Aeronautics and Space Administration (NASA) Goddard Space Flight Center (GSFC), known as the Hilbert-Huang Transform (HHT) proposes a novel approach to the solution for the nonlinear class of spectrum analysis problems. Using the Empirical Mode Decomposition (EMD) followed by the Hilbert Transform of the empirical decomposition data (HT), the HHT allows spectrum analysis of nonlinear and nonstationary data by using an engineering a-posteriori data processing, based on the EMD algorithm. This results in a non-constrained decomposition of a source real value data vector into a finite set of Intrinsic Mode Functions (IMF) that can be further analyzed for spectrum interpretation by the classical Hilbert Transform. This paper describes phase one of the development of a new engineering tool, the HHT Data Processing System (HHTDPS). The HHTDPS allows applying the "T to a data vector in a fashion similar to the heritage FFT. It is a generic, low cost, high performance personal computer (PC) based system that implements the HHT computational algorithms in a user friendly, file driven environment. This paper also presents a quantitative analysis for a complex waveform data sample, a summary of technology commercialization efforts and the lessons learned from this new technology development.

Kizhner, Semion↗

NASA NTRS2003

Efficient Processing of Data for Locating Lightning Strikes

Two algorithms have been devised to increase the efficiency of processing of data in lightning detection and ranging (LDAR) systems so as to enable the accurate location of lightning strikes in real time. In LDAR, the location of a lightning strike is calculated by solving equations for the differences among the times of arrival (DTOAs) of the lightning signals at multiple antennas as functions of the locations of the antennas and the speed of light. The most difficult part of the problem is computing the DTOAs from digitized versions of the signals received by the various antennas. One way (a time-domain approach) to determine the DTOAs is to compute cross-correlations among variously differentially delayed replicas of the digitized signals and to select, as the DTOAs, those differential delays that yield the maximum correlations. Another way (a frequency-domain approach) to determine the DTOAs involves the computation of cross-correlations among Fourier transforms of variously differentially phased replicas of the digitized signals, along with utilization of the relationship among phase difference, time delay, and frequency.

Medelius, Pedro J.↗

NASA NTRS2003

The Role of Convection and Growth Competition on Phase Selection in Microgravity

For a wide range of compositions, Fe-Cr-Ni alloys can solidify by a two-step process: a metastable solid forms first, subsequently transforming into the stable solid phase. This two-step solidification produces a profoundly different microstructure, and therefore different properties, in the final solid. The delay time between the two steps of the solidification process varies from microseconds to seconds. This delay time is a strong function of composition and a weak function of the undercooling of the melt below the metastable liquidus. From the results obtained during the MSL-1 mission and in ground based electrostatic levitation testing at NASA MSFC, we know that convection also has a significant effect on the delay time. By examining the effect of convection on delay time over a wide range of convection, for several different alloys, we can gain a better understanding and better control of the microstructural evolution and final structure of stainless steel alloys. MSFC provides ESL for ground-based testing in a low-convection state, and the numerical modeling that enables estimation of the convection levels under the different process conditions.

Source record↗

DOE OSTI2025

HPC for Optimizing Process Parameters to Control Material Evolution in Seamless Induction Hardening of Wind Turbine Main Shaft Bearings

Work proposed in this project focused on understanding the effect of martensitic transformation in the steel on the potential for cracking during seamless induction hardening (SIH) as a function of process conditions to allow the process to optimally scale up. Large-scale, three-dimensional phase-field simulations of martensitic transformation were performed using MEUMAPPS-SS (Microstructure Evolution Using Massively Parallel Phase-field Simulations – Solid State) code developed at Oak Ridge National Laboratory. The simulations were guided by location-specific thermal history generated by experimental measurements of time-temperature history generated at The Timken Company. The simulations were able to capture the morphological evolution of the martensite variants in an Fe-1.0C-1.5Cr steel based on the Nishiyama-Wasserman (NW) orientation relationship. The simulations were also able to quantify the stress-state at the interface between impinging martensite variants. The simulations indicated that the magnitude of the various stress and strain components were dependent on the sizes of the impinging plates with a reduction in these quantities with reduced plate size in agreement with experimental findings. The results obtained from the simulations will be used to guide the optimization of the alloy thermal conditions to eliminate quench cracking during SIH of bearing steels.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

HPC for optimizing process parameters to control material evolution in seamless induction hardening of wind turbine main shaft bearings

17 WIND ENERGY↗

DOE OSTI2025

Metastability and Ostwald step rule in the crystallisation of diamond and graphite from molten carbon

Abstract Experimental challenges in determining the phase diagram of carbon at temperatures and pressures near the graphite-diamond-liquid triple point are often related to the persistence of metastable crystalline or glassy phases, superheated crystals, or supercooled liquids. A deeper understanding of the crystallisation kinetics of diamond and graphite is crucial for effectively interpreting the outcomes of these experiments. Here, we reveal the microscopic mechanisms of diamond and graphite nucleation from liquid carbon through molecular simulations with first-principles machine learning potentials. Our simulations accurately reproduce the experimental phase diagram of carbon near the triple point and show that liquid carbon crystallises spontaneously upon cooling. Metastable graphite crystallises in the domain of diamond thermodynamic stability at pressures above the triple point. Furthermore, whereas diamond crystallises through a classical nucleation pathway, graphite follows a two-step process in which low-density fluctuations forego ordering. Calculations of the nucleation rates of the two competing phases confirm this result and reveal a manifestation of Ostwald’s step rule, where the strong metastability of graphite hinders the transformation to the stable diamond phase. Our results provide a key to interpreting melting and recrystallisation experiments and shed light on nucleation kinetics in polymorphic materials with deep metastable states.

Science & Technology - Other Topics↗

DOE OSTI2021

GPU-accelerated multitiered iterative phasing algorithm for fluctuation X-ray scattering

The multitiered iterative phasing (MTIP) algorithm is used to determine the biological structures of macromolecules from fluctuation scattering data. It is an iterative algorithm that reconstructs the electron density of the sample by matching the computed fluctuation X-ray scattering data to the external observations, and by simultaneously enforcing constraints in real and Fourier space. This paper presents the first ever MTIP algorithm acceleration efforts on contemporary graphics processing units (GPUs). The Compute Unified Device Architecture (CUDA) programming model is used to accelerate the MTIP algorithm on NVIDIA GPUs. The computational performance of the CUDA-based MTIP algorithm implementation outperforms the CPU-based version by an order of magnitude. Furthermore, the Heterogeneous-Compute Interface for Portability (HIP) runtime APIs are used to demonstrate portability by accelerating the MTIP algorithm across NVIDIA and AMD GPUs.

97 MATHEMATICS AND COMPUTING↗