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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
NASA NTRS2003

Experimental Evaluation of Verification and Validation Tools on Martian Rover Software

To achieve its science objectives in deep space exploration, NASA has a need for science platform vehicles to autonomously make control decisions in a time frame that excludes intervention from Earth-based controllers. Round-trip light-time is one significant factor motivating autonomy capability, another factor is the need to reduce ground support operations cost. An unsolved problem potentially impeding the adoption of autonomy capability is the verification and validation of such software systems, which exhibit far more behaviors (and hence distinct execution paths in the software) than is typical in current deepspace platforms. Hence the need for a study to benchmark advanced Verification and Validation (V&V) tools on representative autonomy software. The objective of the study was to access the maturity of different technologies, to provide data indicative of potential synergies between them, and to identify gaps in the technologies with respect to the challenge of autonomy V&V. The study consisted of two parts: first, a set of relatively independent case studies of different tools on the same autonomy code, second a carefully controlled experiment with human participants on a subset of these technologies. This paper describes the second part of the study. Overall, nearly four hundred hours of data on human use of three different advanced V&V tools were accumulated, with a control group that used conventional testing methods. The experiment simulated four independent V&V teams debugging three successive versions of an executive controller for a Martian Rover. Defects were carefully seeded into the three versions based on a profile of defects from CVS logs that occurred in the actual development of the executive controller. The rest of the document is structured a s follows. In section 2 and 3, we respectively describe the tools used in the study and the rover software that was analyzed. In section 4 the methodology for the experiment is described; this includes the code preparation, seeding of defects, participant training and experimental setup. Next we give a qualitative overview of how the experiment went from the point of view of each technology; model checking (section 5), static analysis (section 6), runtime analysis (section 7) and testing (section 8). The find section gives some preliminary quantitative results on how the tools compared.

Brat, Guillaume↗
DOE OSTI2025

Operational resilience of additively manufactured parts to stealthy cyberphysical attacks using geometric and process digital twins

Cyberphysical attacks on the digital backbone of Additive Manufacturing (AM) can compromise the printed part’s functionality. They can alter features in the digital geometry to introduce geometric defects (e.g., missing fillets) or alter process parameters to create local defects (e.g., voids). Addressing the downtime, waste, and quality deterioration associated with existing solutions requires operational resilience, i.e., rapid elimination or disruption of defect formation (to retain part function) without production stoppage or part disposal (to retain yield). This need is unmet due to the inherently unpredictable nature of attack-induced alterations, lack of access to the original geometric model for identification of altered geometric features, and in-process imposition of unknown process dynamics via attack-driven alteration of real-time-uncontrolled (or exogenous) parameters. This work establishes the above-mentioned operational resilience for the first time by creating two Digital Twins (DT). The Geometric DT (Geo-DT) is based on a unique physical-field-driven soft sensor and topology optimization method. The Process Digital Twin (Pro-DT) combines local defect quantification with a novel Reinforcement Learning formulation and training method. The importance of these methodological advances and the scalability of our approach are examined on a real AM testbed. It is shown that Geo-DT can correct geometric defects without access to the original digital geometry or explicit knowledge of attack-altered geometric features. Further, Pro-DT can accelerate real-time disruption of local defects despite attack-driven imposition of unknown process dynamics. We discuss how our framework goes beyond the contemporary focus on pre-attack security and in-attack detection towards resilience for AM and beyond.

Additive Manufacturing↗
DOE OSTI2025

The structures of mcgovernite and carlfrancisite reconsidered: static disorder or ordered defects and twinning?

Here, the minerals mcgovernite and carlfrancisite possess an extraordinary rhombohedral unit cell [mcgovernite: a = b = 8.206 Å and c = 204.118 Å, with the complex formula unit M 2+ 19 Zn 3 (OH) 21 (AsO 3 )(AsO 4 ) 3 (SiO 4 ) 3 (M = Mn, Mg, Zn); carlfrancisite similar]. Hawthorne [(2018), Mineral. Mag. 82, 1101–1118] reported a single-crystal study using a centrosymmetric model ($R\bar{3}c$) containing disorder on three cationic sites and an AsIII lone-pair site for both mcgovernite and carlfrancisite. A solution of the structure of mcgovernite from high-resolution synchrotron powder diffraction data suggests a reinterpretation of the crystal structures of mcgovernite and carlfrancisite as noncentrosymmetric R3c with ordered planar defects which allows for merohedral twinning.

carlfrancisite↗
DOE OSTI2018

A Study on the Use of XCT and FEA to Predict the Elastic Behavior of Additively Manufactured Parts of Cylindrical Geometry

Defining general criteria for the acceptability of defects within industrial components is often complicated, since the specific load conditions and the criticality of the given application should be considered individually. In order to minimize the risk of failure, high safety factors are commonly adopted during quality control. However this practice is likely to cause the rejection of components whose defects would be instead acceptable if a more sound knowledge of the component behaviour were achieved. Parts produced by additive manufacturing (AM) may suffer from various defects, including micro- or macro-holes, delamination and microstructural discontinuities. Such processes, which are specially suitable for one-off components, require robust and reliable inspection before a part is accepted or rejected, since the refusal of even a single part at the end of the production process represents a significant loss. For this reason, it would be very useful to simulate in a reliable way whether a certain defect is truly detrimental to the proper working of the part during operation or whether the component can still be used, despite the presence of a defect. To this purpose, the paper highlights the benefits of a synergistic interaction between Industrial X-ray computed tomography (XCT) and finite element analysis (FEA). Internal defects of additively manufactured parts can be identified in a non-destructive way by means of XCT. Then FEA can be performed on the XCT-based virtual model of the real component, rather than on the ideal CAD geometry. A proof of concept of this approach is proposed here for a reference construct produced in an Aluminium alloy by AM. Numerical results of the proposed combined XCT–FEA procedure are contrasted with experimental data from tensile tests. The findings sustain the reliability of the method and allow to assess its full provisional accuracy for parts of cylindrical geometry designed to operate in the elastic field. The paper moves a step beyond the present application limits of tomography as it is currently employed for AM parts and it evidences instead the possibility of extending the usage of tomography to acceptance testing and prediction of operative behaviour.

42 ENGINEERING↗
DOE OSTI2020

Mixed-strategy approach to band-edge analysis and modeling in semiconductors

In semiconductor physics, the Urbach rule describes an exponential dependence of the UV-Vis absorption coefficient on photon energy at the band edge. The rule is so ubiquitously applied that a single common mechanism, variability in the local potential, is generally considered to be the cause of exponential band edges. Variability in the local potential may be caused by alloy inhomogeneity, structural defects, impurities, thermal excitation, or any other mechanism that interrupts ideal crystallinity and creates disorder. A crucial point of the Urbach rule is its development for band edges which approach linearity when plotted on a logarithmic scale. The rule was not developed in the context of nonlinear band edges with complex fine structure. Even so, this model has been applied extensively to band edges with such features. Using differential analysis and deconvolution, we develop an analytical technique capable of separating the components responsible for the fine structure observed. This approach reduces challenging signal-artifact convolution problems to a simple linear combination. Furthermore, we develop a model that can be applied to the nonlinear band-edge signals extracted. In this work, we show that in the limiting case of linearity, our model is consistent with and produces the same results as the linear Urbach model. Our model is capable of bypassing “tailing” as an indirect measure of the spread in the local potential and gives a direct measure of this quantity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Simulation of Inelastic Neutron Scattering Spectra Directly from Molecular Dynamics Trajectories

Inelastic neutron scattering (INS) is a widely used technique to study atomic and molecular vibrations. With the increasing complexity of materials and thus the INS spectra, being able to simulate the spectra from various atomistic models becomes an essential step and also a major bottleneck for INS data analysis. The conventional approach using density functional theory and lattice dynamics often falls short when the materials of interest are complex (e.g., defective, disordered, heterogeneous, amorphous, large-scale), for which molecular dynamics driven by an interatomic force field is a more common approach. In this paper, we demonstrate a method to directly convert molecular dynamics trajectories into simulated INS spectra, including not only fundamental but also higher order excitations. In this work, the results are compared with data collected on various representative samples from different neutron spectrometers. This development will open great opportunities by providing the key tool to perform in-depth analysis of INS data and to validate and optimize computer models.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Grand canonically optimized grain boundary phases in hexagonal close-packed titanium

Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent computational studies have demonstrated the existence of multiple GB phases associated with varying the atomic density at the interface, we introduce a validated, open-source GRand canonical Interface Predictor (GRIP) tool that automates high-throughput, grand canonical optimization of GB structures. While previous studies of GB phases have almost exclusively focused on cubic systems, we demonstrate the utility of GRIP in an application to hexagonal close-packed titanium. We perform a systematic high-throughput exploration of tilt GBs in titanium and discover previously unreported structures and phase transitions. In low-angle boundaries, we demonstrate a coupling between point defect absorption and the change in the GB dislocation network topology due to GB phase transformations, which has important implications for the accommodation of radiation-induced defects.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Local stress within a granular molecular solvent matrix, a mechanism for individual ion hydration

The activity of water is important in many natural systems and directed processes. To better understand water activity, the hydration of individual ions is approximated for a recently developed speciation-based solution model. Here a matrix of values for hydration of complete salts (anion and cation) was used as source data to calculate individual ion hydration values. Some electrolytes were excluded from calculations of individual ion hydration due to the prevalence of ion pairing and resulting liberation of water upon ion pairing. Evaluation of the periodic trends emerging from individual ion hydration values suggests that ionic volume, relative to the volume of molecular water, dictates both modeled hydration requirements (related to vapor-liquid-equilibrium-derived activity) as well as properties historically described by hydrodynamic radius (ion diffusion and solution viscosity). When water is conceptualized as a granular three-dimensional matrix, solutes may function as substitutional defects (dilation or constriction) inducing local compressive or tensile stress. These results have implications on the mechanism of the Hofmeister series and series reversals.

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

Revealing Defect-Seeded and Interfacial Generation Mechanisms of Photoinduced Coherent Phonons with 4D Ultrafast Electron Microscopy

Ultrafast photoexcitation of coherent phonons is driven by an impulsive, collective displacement of constituent atoms from their average equilibrium lattice positions [1]. Models describing the generation of coherent acoustic modes typically invoke the creation of an anisotropic strain profile arising from the relatively instantaneous absorption of an ultrafast laser pulse [2]. If the skin depth is shallow relative to the specimen thickness, a steep tensile strain gradient perpendicular to the surface ($\frac{∂ε}{∂z}$) results. Initial relaxation occurs via rapid contraction of the surface layers followed by subsequent coherent oscillations of the lattice and launch of a train of coherent elastic strain waves [i.e., coherent acoustic phonons (CAPs)]. Macroscopically, responses are generally well-described by constitutive relations as gleaned from data gathered using ultrasonic methods or ultrafast spectroscopies. Furthermore, at the atomic to nanoscale level, individual lattice discontinuities and their impact on CAP behaviors can be modeled using multiscale methods [3,4]. Further, average unit-cell level responses on ultrafast timescales can be probed using femtosecond electron and X-ray scattering [5,6].

Flannigan, David J. [University of Minnesota, Minn↗
DOE OSTI2020

Giant magnetic anisotropy energy and long coherence time of uranium substitution on defected Al 2 O 3 (0001)

Nanomagnets with giant magnetic anisotropy energy and long coherence time are desired for various technological innovations such as quantum information procession and storage. Based on the first-principles calculations and model analyses, we demonstrate that a single uranium atom substituting Al on the Al 2 O 3 (0001) surface may have high structural stability and large magnetic anisotropy energy up to 48 meV per uranium atom. As the magnetization resides in the localized $\textit{f}$ shell and is not much involved in chemical bonding with neighbors, long coherence time up to ~1.6mS can be achieved for the quantum spin states. These results in this work suggest a different strategy for the search of ultrasmall magnetic units for diverse applications in the quantum information era.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1994

Native Defect Related Optical Properties of ZnGeP2

We present photoluminescence, photoconductivity, and optical absorption spectra for ZnGeP2 crystals grown from the melt by gradient freezing and from the vapor phase by high pressure physical vapor transport (HPVT). A model of donor and acceptor related subbands in the energy gap of ZnGeP2 is introduced that explains the experimental results. The emission with peak position at 1.2 eV is attributed to residual disorder on the cation sublattice. The lower absorption upon annealing is interpreted in terms of both the reduction of the disorder on the cation sublattice and changes in the Fermi level position. The n-type conductivity of ZnGeP2 Crystals grown under Ge-deficient conditions by the HPVT is related to the presence of additional donor states.

Dietz, N.↗
DOE OSTI2025

Revealing a Pathway for Low-Temperature Recrystallization in Germanium

Thermally activated annealing in semiconductors faces inherent limitations, such as dopant diffusion. Here, a nonthermal pathway is demonstrated for a complete structural restoration in predamaged germanium via ionization-induced recovery. By combining experiments and modeling, this study reveals that the energy transfer of only 2.4 keV nm −1 from incident ions to target electrons can effectively annihilate pre-existing defects and restore the original crystalline structure at room temperature. Moreover, it is revealed that the irradiation-induced crystalline-to-amorphous (c/a) transformation in Ge is reversible, a phenomenon previously considered unattainable without additional thermal energy imposed during irradiation. For partially damaged Ge, the overall damage fraction decreases exponentially with increasing fluence. Surprisingly, the recovery process in preamorphized Ge starts with defect recovery outside the amorphous layer and a shrinkage of the amorphous thickness. After this initial stage, the remaining damage decreases slowly with increasing fluence, but full restoration of the pristine state is not achieved. These differences in recovery are interpreted in the framework of structural differences in the initial defective layers that affect recovery kinetics. This study provides new insights on reversing the c/a transformation in Ge using highly-ionizing irradiation and has broad implications across materials science, radiation damage mitigation, and fabrication of Ge-based devices.

athermal recovery↗
DOE OSTI2023

Band Bending at CdTe Solar Cell Contacts: Correlating Electro‐Optical and X‐Ray Photoelectron Spectroscopy Analyses of Thin Film Solar Cells

With the semiconductor bulk properties reaching target values for highly efficient solar cells, efforts are applied to reduce losses at solar cell interfaces and contacts. Advances in understanding back contacts in thin‐film polycrystalline CdTe solar cells, a leading thin‐film PV technology, are reported. By using X‐Ray photoelectron spectroscopy, Kelvin probe spectroscopy, time‐ and energy‐resolved photoluminescence, defects at the back contact are analyzed. Densities of recombination centers and charged defects that induce near‐back‐contact band bending, both resulting in recombination losses, were estimated. Electro‐optical and surface analysis results are integrated into a device model, simulating the performance of CdSeTe/CdTe solar cells with 902 mV open circuit voltage.

14 SOLAR ENERGY↗
DOE OSTI2022

Understanding radiation effects in friction stir welded MA956 using ion irradiation and a rate theory model

We report an outstanding challenge in the manufacturing and joining of oxide dispersion strengthened steels is retaining the nanofeatures in the alloy throughout the fabrication and welding process. MA956 was friction stir welded with two different sets of welding parameters, resulting in a medium and high heat input. After welding, 5 MeV Fe ++ ion irradiations were performed at doses ranging from 50 to 200 dpa in the temperature range of 400 to 500°C. Post-irradiation characterization was performed with scanning transmission electron microscopy and energy-dispersive x-ray spectroscopy to investigate the Y-Al-O dispersoids, voids, and dislocations. After welding, the dispersoid microstructure coarsened, resulting in fewer and larger dispersoids regardless of heat input. After irradiation, the dispersoid behavior in the welded material was sensitive to temperature, exhibiting growth behavior attributed to Ostwald coarsening at 500 °C but a mixture of nucleation and more muted growth at 400 and 450 °C, attributed to competing mechanisms of radiation-enhanced diffusion and Ostwald coarsening. Void swelling correlated to heat input; being more prevalent in the welded conditions occurring at lower doses and in higher values relative to the base material. The low values of swelling despite microstructure coarsening caused by welding demonstrate the excellent swelling resistance of MA956, even after welding with the highest swelling values of 0.5% noted in the stir zone high heat input condition at 450 °C, 200 dpa. The dislocation behavior was inconsistent: the strongest trend was that network density was higher for welded versus base material, and an increase in loop diameter with temperature was observed. A rate theory model based on the observed microstructure suggests at high temperature interstitial loss to sinks was more likely to be dominant compared to mutual annihilation via point defect recombination, because of an increase of the radiation diffusion coefficient with temperature regardless of initial welded microstructure.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In-situ ion irradiation induced nanograin growth in a spent UO 2 fuel

This study investigates the irradiation-driven evolution of nanograins in the early-stage restructured rim region of medium burnup spent uranium dioxide (UO 2 ) fuel. Transmission electron microscopy (TEM) lamellas prepared from Belgium Reactor 3 (BR-3) fuel were subjected to in-situ 300 keV Xe ion irradiations under varying doses, fluxes, and temperatures to evaluate their effect on the evolution of the nanograins. Our results reveal that the nanograins grow during ion irradiation. Additionally, the growth is most pronounced at elevated temperatures (300 °C), moderate at room temperature, and negligible at cryogenic temperature (−223 °C). This behavior indicates that thermal activation, alongside irradiation effects, is essential to overcome grain boundary pinning by fission gas bubbles, metallic precipitates, and porosity. Furthermore, while nanograins (<200 nm) consistently coarsened under irradiation, larger grains did not undergo further restructuring, which can be attributed to the strong defect annihilation at TEM lamella surfaces combined with the limited electronic stopping power of low energy Xe ions used in this work. These findings highlight the roles of thermal spike effects, defect mobility, and impurity pinning in governing grain evolution in the rim region of spent UO 2 fuel during ion irradiation, providing key insights for predictive models of restructuring and performance of the high burnup nuclear fuel.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Collapse of helium-filled voids in extreme deformation: Dislocation mechanisms

The mechanisms responsible for the collapse of helium-filled bubbles during the passage of shock waves in monocrystalline copper are revealed. Both internal pressure (caused by pre-existing helium atoms) and bubble size are varied in molecular dynamics simulations to understand the atomistic scale deformation as they are subjected to shock compression at pressures of 48, 123, and 170 GPa, corresponding to particle velocities of 1.0, 2.0, and 2.5 km/s. Both empty and helium filled bubbles serve as dislocation sources, generating intense, localized plastic regions. There are distinct differences in the collapse of empty voids compared to He-filled bubbles, the former requiring less stress and generating a greater density of dislocations for a given shock strength. Additionally, a generalized model for dislocation emission is proposed, where the inclusion of shear stress generated by the helium bubble increases the critical stress to generate dislocations at the defect surface, demonstrating the change in plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Engineered Nanoporous Frameworks for Adsorption Cooling Applications

The energy demand for traditional vapor-compressed technology for space cooling continues to soar year after year due to global warming and the increasing human population’s need to improve living and working conditions. Thus, there is a growing demand for eco-friendly technologies that use sustainable or waste energy resources. Here this review discusses the properties of various refrigerants used for adsorption cooling applications followed by a brief discussion on the thermodynamic cycle. Next, sorbents traditionally used for cooling are reviewed to emphasize the need for advanced capture materials with superior properties to improve refrigerant sorption. The remainder of the review focus on studies using engineered nanoporous frameworks (ENFs) with various refrigerants for adsorption cooling applications. The effects of the various factors that play a role in ENF–refrigerant pair selection, including pore structure/dimension/shape, morphology, open-metal sites, pore chemistry and possible presence of defects, are reviewed. Next, in-depth insights into the sorbent–refrigerant interaction, and pore filling mechanism gained through a combination of characterization techniques and computational modeling are discussed. Finally, we outline the challenges and opportunities related to using ENFs for adsorption cooling applications and provide our views on the future of this technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Spin Emitters beyond the Point Dipole Approximation in Nanomagnonic Cavities

Control over transition rates between spin states of emitters is crucial in a wide variety of fields ranging from quantum information science to the nanochemistry of free radicals. We present an approach to drive both electric and magnetic dipole-forbidden transitions of a spin emitter by placing it in a nanomagnonic cavity, requiring a description of both the spin emitter beyond the point dipole approximation and the vacuum magnetic fields of the nanomagnonic cavity with a large spatial gradient over the volume of the spin emitter. We specifically study the silicon vacancy (SiV – ) defect in diamond, whose Zeemansplit ground states comprise a logical qubit for solid-state quantum information processing, coupled to a magnetic nanoparticle serving as a model nanomagnonic cavity capable of concentrating microwave magnetic fields into deeply subwavelength volumes. Through first-principles modeling of the SiV – spin orbitals, we calculate the spin transition densities of magnetic dipole-allowed and -forbidden transitions and calculate their coupling rates to various multipolar modes of the nanomagnonic cavity. We envision using such a framework for manipulation of quantum spin states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗