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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 757 records · Page 42

Nature of the bonded-to-atomic transition in liquid silica to TPa pressures

First-principles calculations and analysis of the thermodynamic, structural, and electronic properties of liquid SiO 2 characterize the bonded-to-atomic transition at 0.1–1.6 TPa and 10 4 –10 5 K (1–9 eV), the high-energy-density regime relevant to understanding planetary interiors. We find strong ionic bonds that become short-lived due to high kinetics during the transition, with sensitivity of the transition temperature to pressure, and our calculated Hugoniots agree with past experimental data. Furthermore, these results reconcile previous experimental and theoretical findings by clarifying the nature of the bond dissociation process in early Earth and “rocky” (oxide) constituents of large planets.

74 ATOMIC AND MOLECULAR PHYSICS↗

Model-based, in-situ, non-destructive qualification and certification of parts made by autonomous additive manufacturing

To address the significant productivity challenges associated with the qualification and certification (Q&C) tasks of additively manufactured (AM) parts, which have traditionally relied on rigorous post‐build inspection and testing, we propose an integrated framework that combines model‐based qualification and certification (MBQ&C) with autonomous additive manufacturing (AAM). MBQ&C employs high‐fidelity predictive models, developed within the Integrated Computational Materials Engineering (ICME) paradigm, to simulate process–structure–property–performance relationships for assessing a part’s fitness for use. Since predictive models are commonly machine learning (ML)-based or reduced-order surrogates of validated physics models, they run efficiently, enabling timely inference. In parallel, the self-driving AAM utilises ML-based adaptive, closed‐loop control strategies to avoid, mitigate, or repair defects and anomalies during fabrication, thereby increasing the likelihood of producing acceptable parts. A key feature of the combined AAM-MBQ&C framework is that predictive models explicitly incorporate defects or anomalies that persist after the build, using instance-specific data captured via in-situ sensing. This customisation enables a build‐specific assessment of fitness for use, rather than relying on nominal or generic parameters. Such individualised evaluation provides a robust basis for Q&C-related acceptance decisions relating to each build. Additionally, the rapid solution capabilities of ML or reduced-order models enable the determination of a part’s suitability for service shortly after build completion. As the framework matures, it has the potential to substantially reduce reliance on conventional point‐design approaches—such as time‐consuming post‐build computed tomography scanning and costly destructive testing. Thus, the AAM-MBQ&C framework represents a transformative, scalable strategy for quality assurance of AM components, as parts produced within a stable, validated, and certified envelope can be certified with reduced testing. Key benefits include: (1) significant gains in Q&C productivity through efficient, model-centric assessment; (2) performance-based classification of defects into critical and non-critical categories; (3) the ability to predict potential deviations in the performance of parts affected by real-time, adaptive process control interventions relative to those produced under a certified process, and (4) the enabling of virtual Q&C for service environments that are difficult, hazardous, or impractical to access or reproduce experimentally. Collectively, these capabilities strengthen the business case for AM, particularly for high‐consequence and mission‐critical applications. Finally, although this work focuses on powder-based AM, the proposed techniques could be extended to AM processes employing alternative feedstock forms.

Gunasegaram, Dayalan↗

Synergy between phase transformation and domain switching in two morphotropic phase boundary ferroelectrics

We present that many applications of ferroic materials take advantage of the microstructural redistribution under an external stimulus. Despite extensive studies on the microstructural evolution during both domain switching and phase transformations of high-performance ferroelectrics near morphotropic phase boundaries (MPBs), the synergetic interactions between both leading factors remain unclear. Herein, we have illustrated and discerned the correlative response of phase transformation and domain switching in an archetypical piezoceramic of PbTiO 3 -BiScO 3 using a combination of in situ high-energy synchrotron x-ray diffraction and phase-field simulations. The direct structural evidence and domain development from simulations reveal a significant reversible orientation-dependent emerging phase transformation and enhanced domain switching. Increasingly populated polarization variants aligned with the applied electric field owing to this strong synergistic interaction play an important role in enhancing the piezoelectric performances of MPB ferroelectrics. Lastly, in addition to providing further insight into the microstructures of ferroelectrics, the present results have the potential to guide the design of high-performance materials.

36 MATERIALS SCIENCE↗

Energetic Substantiation of the Formation of Ytterbium Dimers in Single Forsterite Crystals

A structural computer simulation of ytterbium-containing forsterite crystals has been carried out. Atomistic simulation is performed using the GULP 4.1 software package (General Utility Lattice Program). Different mechanisms of ytterbium dissolution in forsterite crystals are considered, and the dissolution energies of isolated defects, as well as charged and neutral clusters of various configurations, are calculated. The results of the calculation manifest that the formation of ytterbium clusters with a magnesium vacancy gives a significant gain in the dissolution energy. The formation of neutral clusters (dimers) in the M1 site (Yb{sub Mg1}ν{sub Mg1}Yb{sub Mg1}) leads to an energy reduction by 1.7 eV compared with the statistical distribution of defects. As a result of simulation, it is shown the energetic substantiation of the formation of ytterbium dimers in forsterite crystals. A model of the most energetically favorable center in the M1 site is proposed—a dimer, consisting of a pair of trivalent ytterbium ions with a magnesium vacancy between them, forming a chain parallel to the crystallographic axis c.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Excess carrier concentration in silicon devices and wafers: How bulk properties are expected to accelerate light and elevated temperature degradation

Light and elevated temperature induced degradation (LeTID) is accelerated nearly linearly by the presence of excess carriers. It is therefore important to understand how excess carrier concentration (Δn) changes as a function of exposure conditions, materials properties, and sample structure. We simulate Δn as a function of wafer thickness and bulk minority carrier lifetime (τ) in solar cells and wafers using SCAPS and Quokka3. We also derive closed-form analytic expressions. For wafers, there is a near-linear relationship between Δn and τ or thickness, whereas for solar cells, Δn in the bulk may become limited by rear surface recombination. Thus, LeTID may progress more quickly in wafers than in cells, with a stronger dependence on τ. When comparing experiments, observed degradation rates must be corrected between samples or conditions to account for differences in Δn. This study demonstrates three tools to estimate the magnitude of such corrections, which can aid in the quantitative interpretation of LeTID data and performance predictions. Finally, while each tool yields similar results, there are advantages to each approach that must be weighed in terms of simplicity of inputs versus sophistication of treatment. Incomplete specification of back contact characteristics in commercial products is identified as an important contributor to uncertainty in expected LeTID rates.

36 MATERIALS SCIENCE↗

Development of a Green Parabolic Trough Collector

This report describes in detail a research project that assesses the potential of a parabolic trough solar collector with a lumber construction to meet ambitious performance, cost, and durability goals. Instead of exploring lumber as a general question for solar collectors, the project focuses on the design optimization, laboratory testing, outdoor testing, and economic modeling of a particular scale of parabolic trough, namely, the 6m aperture and 12m long module that has become the standard in the utility-scale power plant market. As will be appreciated in the report, it is also a scale that matches well the capabilities of lumber as a structural material and the commonly available cross sections. The design and its analysis extend far beyond traditional considerations for wooden structures in the built environment, and includes a computationally efficient coupled structural-optical simulation and the empirical characterization of joint stiffness at small deformations. Laboratory testing is used to characterize cyclic joint behavior, accelerated weathering, and to validate the simulation used as the basis for building a full-scale prototype. The construction and outdoor testing of this prototype is described. A total installed cost model of the collector is presented and the impact of the cost is seen in the context of a full plant techno-economic model. The results of this model in combination with the experience with the first prototype suggest that with improvements to the design and assembly process, this collector type has the potential to lower the levelized cost of heat for industrial solar steam plants used for process heating or cogeneration.

14 SOLAR ENERGY↗

Large-Scale, GPU-Enhanced DFTB Approaches for Probing Multi-Component Alloys

The major goals of the project are to develop and apply GPU-enhanced density functional theory tight binding (DFTB) calculations for efficient simulations of structural materials of alloy systems. The figure below depicts the GPU algorithmic developments on the left that will be carried out, and the solid-state structures on the right are representative of the complex alloys that can be computed with the GPU-enhanced DFTB approach. The methodology and tools developed in this project encompass accurate intermolecular potentials and GPU enhancements to the density functional tight binding (DFTB) approach for high-throughput ab initio molecular dynamics calculations of multi-component alloys at elevated temperatures. While classical molecular dynamics can handle hundreds of thousands of atoms, it cannot provide a first-principles based description of large, multi-component alloys at the predictive quantum level. At the other extreme, conventional Kohn-Sham DFT methods can probe the true quantum nature of chemical systems; however, these methods cannot tackle the large sizes relevant to these multi-component systems. The DFTB-based ab initio molecular dynamics approach (coupled with our in-house GPU capabilities for enhanced speed) used in this project provides a viable approach for probing these large systems at a quantum level of detail that is significantly faster than current first-principle methods Collectively, the capabilities developed in this project directly respond to DOE HBCU-OMI, AOI 2-1 initiatives by (1) enabling accurate and efficient predictions and (2) bringing a fundamental understanding of structural interactions in these complex systems at elevated temperatures.

20 FOSSIL-FUELED POWER PLANTS↗

Exotanium DOE SBIR Phase I Results Summary

Exotanium demonstrated this technology with the Idaho National Laboratory’s MASTODON application, a Multiphysics environment designed to run typical high-performance computing (HPC) simulations for structural dynamics, seismic analysis, and risk assessment. The MASTODON application was packaged into a container using Docker, Deployed on Amazon ECS, and managed through a custom Scale-Out Compute on AWS (SOCA) implementation.

97 MATHEMATICS AND COMPUTING↗

Modeling and Optimization of Zeolites for Contaminant Removal from Coal Combustion Impoundment Leachates

Coal Combustion Residual (CCR) landfills in the U.S. can lead to elevated contaminant concentrations in groundwater and runoff, particularly of arsenic, boron, and selenium. Zeolites can be readily synthesized from materials contained within the coal combustion ash impoundments and can be cation-exchanged to enhance adsorption capacity, selectivity, and reactivity. However, the optimization of zeolites becomes a daunting task when accounting for the variety of Si:Al ratios, the species of extra-framework cations present, and the zeolite pore structure. Molecular simulations provide methods to study and guide the design of zeolites for the sorption of contaminants from aqueous solution. In this work, models that predict the sorption of arsenic, boron, and selenium from water using cation-exchanged zeolites. Because of the lack of experimental adsorption data for these species of contaminants, models were parametrized to reproduce the results of first-principles calculations and then used to predict sorption for zeolites for a dataset containing 6000 combinations of zeolites and sorption conditions. Machine learning was used to train a model to predict sorption for materials in this database based on the results of the molecular simulations. Next, a genetic algorithm was used to optimize zeolites for the removal of each contaminant from aqueous solution for individual impoundment sites based on contaminant concentrations reported by the Electric Power Research Institute.

Findley, John↗

Simulating the effect of grain structure and porosity on creep for powder bed fusion 316H

This report details results from modeling studies focused on identifying the potential factors influencing creep performance of 316H stainless steel manufactured using Laser Powder Bed Fusion (LPBF), with a focus on experimentally-observed and predicted differences between the response of the AM material and conventionally manufactured wrought 316H. The studies presented here systematically look at the role of grain structure, porosity and texture in the anisotropic creep behavior of the material under conditions expected in high temperature advanced nuclear reactors. A physics-based Crystal Plasticity Finite Element modeling approach has allowed us to look at these factors in isolation and study their role in the material's long-term deformation behavior. An update to the precipitation model used in the constitutive framework for 316H is also presented here, with the aim of improving the accuracy of our results from this modeling effort. This work is a step in the direction of gaining mechanistic understanding of the long-term deformation behavior of LPBF 316H, helping us model its long term performance and reducing the qualification time for the material.

36 MATERIALS SCIENCE↗

Dynamic Wind Loading on Compliant, Floating PV Arrays: Cooperative Research and Development (Final Report)

PV panels are subjected to wind loads during normal outdoor operation, where th wind speed, wind direction, panel angle, and array layout play a large role in the overall loading magnitude. For floating PV systems, where panels are installed on floating rafts, these forces can lead to a dynamic displacement of the raft and mounted PV hardware. The Contractor and Participant will perform fluid-structure interaction simulations of this phenomenon for a variety of wind speeds, directions, and panel angles to characterize these forces and help design mooring/tethering lines to resist and anchor raft movement.

14 SOLAR ENERGY↗

Effects of Central Cut Width on the Dynamical Characteristics of Box Assembly Structure

An investigation into the Box Assembly with Removable Component (BARC) structure is conducted by utilizing computational simulations and experimental structural testing in order to determine the complex dynamical responses instigated by the central cut of the system. Because the dynamics of the BARC system is complex, this study focuses primarily on analyzing the behavior of the box assembly (BA) system. The investigation explores the dynamics of the BA system by varying the central cut widths, ranging from a cut as wide as 0.5” cut to a 0.25” cut system, as well as a 0.1” cut and a system with no cut at all. Experimental testing is performed on each system including a free vibration test using an impact hammer to excite and identify the dominant frequencies of each structure. This testing is followed by pseudo-random vibration tests and swept sinusoidal excitation tests to determine the nonlinear aspects of these systems, such as the possible existence of nonlinear softening, hardening, and/or damping. The results show that nonlinear softening and nonlinear damping are present in each system. The no-cut system demonstrated the highest peak frequencies throughout all the tests, being the most rigid structure. The 0.25” cut system was shown to have the highest peak frequencies among all the cut systems in both the finite elemenet analysis (FEA) and impact testing. This trend did not continue, though, in the random and harmonic testing, possibly due to the added stiffness of the test setup with the slip table and stinger. The results show the importance of accurately measuring the central cut width and how possible geometric uncertainties change the overall dynamical behaviors of complex systems, such as natural characteristics, nonlinear responses, coupling of modes, and oscillating amplitudes.

Padilla, Christopher (ORCID:000900033446732X)↗

Lithium Diffusion in Silicon Encapsulated with Graphene

The model of a graphene (Gr) sheet putting on a silicon (Si) substrate is used to simulate the structures of Si microparticles wrapped up in a graphene cage, which may be the anode of lithium-ion batteries (LIBS) to improve the high-volume expansion of Si anode materials. The common low-energy defective graphene (d–Gr) structures of DV5–8–5, DV555–777 and SV are studied and compared with perfect graphene (p–Gr). First-principles calculations are performed to confirm the stable structures before and after Li penetrating through the Gr sheet or graphene/Si-substrate (Gr/Si) slab. The climbing image nudged elastic band (CI-NEB) method is performed to evaluate the diffusion barrier and seek the saddle point. The calculation results reveal that the d–Gr greatly reduces the energy barriers for Li diffusion in Gr or Gr/Si. The energy stability, structural configuration, bond length between the atoms and layer distances of these structures are also discussed in detail.

36 MATERIALS SCIENCE↗

DCMIP2016: the tropical cyclone test case

This paper describes and analyzes the Reed–Jablonowski (RJ) tropical cyclone (TC) test case used in the 2016 Dynamical Core Model Intercomparison Project (DCMIP2016). This intermediate-complexity test case analyzes the evolution of a weak vortex into a TC in an idealized tropical environment. Reference solutions from nine general circulation models (GCMs) with identical simplified physics parameterization packages that participated in DCMIP2016 are analyzed in this study at 50 km horizontal grid spacing, with five of these models also providing solutions at 25 km grid spacing. Evolution of minimum surface pressure (MSP) and maximum 1 km azimuthally averaged wind speed (MWS), the wind–pressure relationship, radial profiles of wind speed and surface pressure, and wind composites are presented for all participating GCMs at both horizontal grid spacings. While all TCs undergo a similar evolution process, some reach significantly higher intensities than others, ultimately impacting their horizontal and vertical structures. TCs simulated at 25 km grid spacings retain these differences but reach higher intensities and are more compact than their 50 km counterparts. These results indicate that dynamical core choice is an essential factor in GCM development, and future work should be conducted to explore how specific differences within the dynamical core affect TC behavior in GCMs.

Willson, Justin L.↗

Simulated meteoroid penetration of reusable surface insulation

Meteoroid impact simulation test results on insulation tiles were used to determine penetration resistance of reusable surface insulation attached to simulated shuttle structures. The probability of no meteoroid damage to a typical shuttle orbiter was determined. Specimens were plasma jet tested to determine effects of various size meteoroid cavities on their thermal performance. None of the tiles failed catastrophically, but large, egg-shaped craters did result from meteoroid penetration. The metallic side of a specimen that was completely penetrated showed a petalled hole typical for thin gage shielded structures.

Lehman, J. K.↗

Evaluation of coated columbium alloy heat shields for space shuttle thermal protection system application. Volume 3, phase 3: Full size TPS evaluation

The thermal protection system (TPS), designed for incorporation with space shuttle orbiter systems, consists of one primary heat shield thermally and structurally isolated from the test fixture by eight peripheral guard panels, all encompassing an area of approximately 12 sq ft. TPS components include tee-stiffened Cb 752/R-512E heat shields, bi-metallic support posts, panel retainers, and high temperature insulation blankets. The vehicle primary structure was simulated by a titanium skin, frames, and stiffeners. Test procedures, manufacturing processes, and methods of analysis are fully documented. For Vol. 1, see N72-30948; for Vol. 2, see N74-15660.

Baer, J. W.↗