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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

3D Bragg Coherent Diffraction Imaging of Extended Nanowires: Defect Formation in Highly Strained InGaAs Quantum Wells

InGaAs quantum wells embedded in GaAs nanowires can serve as compact near-infrared emitters for direct integration onto Si complementary metal oxide semiconductor technology. While the core–shell geometry in principle allows for a greater tuning of composition and emission, especially farther into the infrared, the practical limits of elastic strain accommodation in quantum wells on multifaceted nanowires have not been established. One barrier to progress is the difficulty of directly comparing the emission characteristics and the precise microstructure of a single nanowire. Here, in this study, we report an approach to correlating quantum well morphology, strain, defects, and emission to understand the limits of elastic strain accommodation in nanowire quantum wells specific to their geometry. We realize full 3D Bragg coherent diffraction imaging (BCDI) of intact quantum wells on vertically oriented epitaxial nanowires, which enables direct correlation with single-nanowire photoluminescence. By growing In 0.2 Ga 0.8 As quantum wells of distinct thicknesses on different facets of the same nanowire, we identified the critical thickness at which defects are nucleated. A correlation with a traditional transmission electron microscopy analysis confirms that BCDI can image the extended structure of defects. Finite element simulations of electron and hole states explain the emission characteristics arising from strained and partially relaxed regions. This approach, imaging the 3D strain and microstructure of intact nanowire core–shell structures with application-relevant dimensions, can aid the development of predictive models that enable the design of new compact infrared emitters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electronic energy loss and ion velocity correlation effects in track production in swift-ion-irradiated LiNbO3: A quantitative assessment between structural damage morphology and energy deposition

The primary motivation for studying how irradiation modifies the structures and properties of solid materials involves the understanding of undesirable phenomena, including irradiation-induced degradation of components in nuclear reactors and space exploration, and beneficial applications, including material performance tailoring through ion beam modification and defect engineering. In this work, the formation mechanism of latent tracks with different damage morphologies in LiNbO 3 crystals under 0.09–6.17 MeV/u ion irradiation with an electronic energy loss from 2.6–13.2 keV/nm is analyzed by experimental characterizations and numerical calculations. Irradiation-induced damage is preliminarily evaluated via the prism coupling technique to analyze the correlation between the dark-mode spectra and energy loss profiles of irradiated regions. Under the irradiation conditions of different ion velocities and electronic energy losses, different damage morphologies, from individual spherical defects to discontinuous and continuous tracks, are experimentally characterized. During ion penetration process, the ion velocity determines the spatiotemporal distribution of deposited irradiation energy induced by electronic energy loss, meaning that the two essential factors including electronic energy loss and ion velocity co-affect the track damage. The inelastic thermal spike model is used to numerically calculate the spatiotemporal evolutions of energy deposition and the corresponding atomic temperature under different irradiation conditions, and a quantitative relationship is proposed by comparison with corresponding experimentally observed track damage morphologies. Additionally, the obtained quantitative relationship between irradiation conditions and track damage provides deep insight and guidance for understanding the damage behavior of crystal materials in extreme radiation environments and selecting irradiation parameters, including ion species and energies, for ion beam technique application in atomic-level defect manipulation, material modification, and micro/nanofabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Kinematics and dynamics of disclination lines in three-dimensional nematics

An exact kinematic law for the motion of disclination lines in nematic liquid crystals as a function of the tensor order parameter Q is derived. Unlike other order parameter fields that become singular at their respective defect cores, the tensor order parameter remains regular. Following earlier experimental and theoretical work, the disclination core is defined to be the line where the uniaxial and biaxial order parameters are equal, or equivalently, where the two largest eigenvalues of Q cross. This allows an exact expression relating the velocity of the line to spatial and temporal derivatives of Q on the line, to be specified by a dynamical model for the evolution of the nematic. By introducing a linear core approximation for Q, analytical results are given for several prototypical configurations, including line interactions and motion, loop annihilation, and the response to external fields and shear flows. Behaviour that follows from topological constraints or defect geometry is highlighted. Finally, the analytic results are shown to be in agreement with three-dimensional numerical calculations based on a singular Maier–Saupe free energy that allows for anisotropic elasticity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Defect filtering for thermal expansion induced dislocations in III–V lasers on silicon

Epitaxially integrated III–V semiconductor lasers for silicon photonics have the potential to dramatically transform information networks, but currently, dislocations limit performance and reliability even in defect-tolerant InAs quantum dot (QD)-based lasers. Despite being below the critical thickness, QD layers in these devices contain previously unexplained misfit dislocations, which facilitate non-radiative recombination. We demonstrate here that these misfit dislocations form during post-growth cooldown due to the combined effects of (1) thermal-expansion mismatch between the III–V layers and silicon and (2) mechanical hardening in the active region. By incorporating an additional sub-critical thickness, indium-alloyed “misfit dislocation trapping layer,” we leverage these mechanical hardening effects to our advantage, displacing 95% of misfit dislocations from the QD layer in model structures. Unlike conventional dislocation mitigation strategies, the trapping layer reduces neither the number of threading dislocations nor the number of misfit dislocations. It simply shifts the position of misfit dislocations away from the QD layer, reducing the defects' impact on luminescence. In full lasers, adding a misfit dislocation trapping layer both above and below the QD active region displaces misfit dislocations and substantially improves performance: we measure a twofold reduction in lasing threshold currents and a greater than threefold increase in output power. Overall, our results suggest that devices employing both traditional threading dislocation reduction techniques and optimized misfit dislocation trapping layers may finally lead to fully integrated, commercially viable silicon-based photonic integrated circuits.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Dynamic defect as nonradiative recombination center in semiconductors

We present a theory of nonradiative recombination (NRR) with an emphasis on the so far little-explored dynamic effect in the process. Here, we show that it can significantly enhance the NRR rate over that of a static midgap level as suggested by the Shockley-Read-Hall theory, whereby offering an alternative explanation to the long-lasting discrepancy between theory and experiment for semiconductors. As an illustration, we show that dynamic NRR can take place at the DX center in Si-doped GaAs which, combined with a modified ABC model at high carrier-density limit, makes it possible to verify the theory directly by experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Measurement and Simulation of Vacancy Formation in 2-MeV Self-irradiated Pure Fe

Positron annihilation spectroscopy is a powerful tool to quantify the amount of vacancies and vacancy clusters in materials. The technique has been utilized to study the induced defects in materials after ion beam and neutron irradiations. Here we make the case for how the technique can and should be utilized to quantify the defects created by irradiation in situ during irradiation to foster a more thorough understanding of the surviving defects after initial collision cascades. This paper outlines a future experimental approach and its meaning for the nuclear materials community, being able to benchmark commonly used rate theory models of damage evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Elucidating mechanisms of Li plating on Li anodes of lithium-based batteries

Lithium metal is known as a very promising anode material for lithium-based batteries possessing a quite high theoretical capacity. But it has been kept away from practical applications due to its extreme reactivity and potential safety hazards led by serious dendrite growth. The origins of dendrite formation may be associated with the mechanisms of Li plating and with the mode of charge transfer during Li reduction or oxidation at the anode-electrolyte interface. Here, density functional theory (DFT) calculations are conducted to analyze the electron transfer between Li (100) and Li cations located in the proximity of the surface in several simulation models. The study includes two common used solvents: ethylene carbonate and dimethoxyethane (EC and DME), and a LiPF 6 salt, that surround the Li cation over perfect, defect-containing, and Li 2 CO 3 -passivated Li (100) surfaces. Our calculations demonstrate that the Li cation is easily reduced when bonding to DME rather than EC and its preferred deposition site is the hollow site on both perfect and defective Li (100). Additionally, a compact Li 2 CO 3 layer inhibits the charge transfer from Li metal to Li cations, thus modifying Li plating. It is concluded that the extreme reactivity of the Li metal surface induces a strongly inhomogeneous electron distribution upon deposition of a cation on the surface. This strong charge inhomogeneity may promote uneven Li nucleation and growth, eventually resulting in dendritic behavior.

25 ENERGY STORAGE↗
DOE OSTI2025

Electronic Structure of the Au Nanoparticle-TiO 2 Heterojunction: Influence of Nanoparticle Size, Shape, Oxygen Vacancies, and Temperature

The electronic structure of the gold nanoparticle-titanium dioxide (AuNP-TiO 2 ) heterojunction plays a critical role for charge transfer and recombination dynamics that underpin its photocatalytic function. However, building a representative model to capture the key physics remains a significant challenge. Here, we investigate the influence of the AuNP size and shape, as well as oxygen vacancy (V O ) defects at the anatase-phase TiO 2 (101) surface and the temperature of the heterojunction, on its interfacial electronic properties. Using density functional theory (DFT), we compare the closed-shell Au 20 and open-shell Au 19 clusters interfaced with pristine and V O defect TiO 2 surfaces. We find that the presence of a V O defect transforms pure TiO 2 from a p-type to an n-type semiconductor, reversing the interfacial band bending from downward to upward. For the heterosystem, density of states (DOS) analysis shows that V O minimally affects the open-shell Au 19 -TiO 2 system, but it significantly alters the closed-shell Au 20 -TiO 2 system, converting it from p-type to n-type at the Γ-point at 0 K. Furthermore, ab initio molecular dynamics (AIMD) simulations at 300 K reveal significant thermal fluctuations in AuNP positions relative to the TiO 2 surface. These fluctuations result in dynamic variations in the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) in all systems studied: Au 19 NP-Pristine TiO 2 , Au 20 NP-Pristine TiO 2 , Au 19 NP-V O defect TiO 2 , and Au 20 NP-V O defect TiO 2 . Complementary Bader charge analysis performed at both 0 K and finite-temperature AIMD snapshots supports the emergence of an upward band bending and the formation of a Schottky barrier at the V O containing heterojunctions. Notably, we find that at finite temperature, an Au atom can dynamically passivate the V O , leading to a pronounced widening of the HOMO-LUMO gap in the AuNP-V O defect TiO 2 heterojunctions. Our computational findings underscore the pivotal role of the V O defect and thermal effects in modulating interfacial band alignment, electronic states, and HOMO-LUMO gaps, providing insights for designing Au-TiO 2 heterojunctions with tailored electronic properties.

Mora Perez, Carlos [Lawrence Berkeley National Lab↗
DOE OSTI2024

Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning

The ground state electron density — obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations — contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the computational expense of KS-DFT scales cubically with system size which tends to stymie training data generation, making it difficult to develop quantifiably accurate ML models that are applicable across many scales and system configurations. Here, we address this fundamental challenge by employing transfer learning to leverage the multi-scale nature of the training data, while comprehensively sampling system configurations using thermalization. Our ML models are less reliant on heuristics, and being based on Bayesian neural networks, enable uncertainty quantification. We show that our models incur significantly lower data generation costs while allowing confident — and when verifiable, accurate — predictions for a wide variety of bulk systems well beyond training, including systems with defects, different alloy compositions, and at multi-million-atom scales. Moreover, such predictions can be carried out using only modest computational resources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The dynamics, mixing, and thermonuclear burn of compressed foams with varied gas fills

Inertial confinement fusion (ICF) implosions involve highly coupled physics and complex hydrodynamics that are challenging to model computationally. Due to the sensitivity of such implosions to small features, detailed simulations require accurate accounting of the geometry and dimensionality of the initial conditions, including capsule defects and engineering features such as fill tubes used to insert gas into the capsule, yet this is computationally prohibitive. It is therefore difficult to evaluate whether discrepancies between the simulation and experiment arise from inadequate fidelity to the capsule geometry and drive conditions, uncertainties in physical data used by simulations, or inadequate physics. We present results from detailed high-resolution three-dimensional simulations of ICF implosions performed as part of the MARBLE campaign on the National Ignition Facility [Albright et al., Phys. Plasmas 29, 022702 (2022)]. These experiments are foam-filled separated-reactant experiments, where deuterons reside in the foam and tritons reside in the capsule gas fill and deuterium–tritium (DT) fusion reactions only occur in the presence of mixing between these materials. Material mixing in these experiments is primarily seeded by shock interaction with the complex geometry of the foam and gas fill, which induces the Richtmyer–Meshkov instability. We compare results for experiments with two different gas fills (ArT and HT), which lead to significant differences in the hydrodynamic and thermodynamic developments of the materials in the implosion. Our simulation results show generally good agreement with experiments and demonstrate a substantial impact of hydrodynamic flows on measured ion temperatures. The results suggest that viscosity, which was not included in our simulations, is the most important unmodeled physics and qualitatively explains the few discrepancies between the simulation and experiment. The results also suggest that the hydrodynamic treatment of shocks is inadequate to predict the heating and yield produced during shock flash, when the shock converges at the center of the implosion. Alternatively, underestimation of the level of radiative preheat from the shock front could explain many of the differences between the experiment and simulation. Nevertheless, simulations are able to reproduce many experimental observables within the level of experimental reproducibility, including most yields, time-resolved X-ray self-emission images, and an increase in burn-weighted ion temperature and neutron down-scattered ratio in the line of sight that includes a jet seeded by the glue spot that joins capsule hemispheres.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Thermonuclear performance variability near ignition at the National Ignition Facility

We describe our current understanding of the variability and degradation mechanisms observed through a series of five indirectly driven inertial fusion implosions fielded at the National Ignition Facility in the fall of 2021, four of which attempted to reproduce the first experiment to achieve Lawson's criterion for ignition with a thermonuclear yield of 1.35 MJ on August 8, 2021. A large number of absolutely calibrated (imaging, time-resolved, and spectrally resolved) x-ray and neutron diagnostics are fielded on the NIF along multiple lines of sight for each experiment. This allows for a reconstruction of the DT fuel and ablator mix injected into the hotspot around peak burn. We show that nuclear yield variations are well reproduced by numerical modeling when the measured low mode asymmetries and mix mass are included. Furthermore, these observed perturbations during burn are linked to small variations in laser delivery and capsule defects. Stringent specifications are then set to achieve robust ignition with the implosion design studied in this paper.

Divol, L. (ORCID:0000000269699898)↗
DOE OSTI2022

Persistence of negative vacancy and self-interstitial formation energies in atomistic models of amorphous silicon

We use classical potential atomistic modeling to demonstrate that negative vacancy and selfinterstitial formation energies are inherently present in amorphous silicon (a-Si). Our conclusions are based on comprehensive calculations of vacancy and self-interstitial formation energies in nine different models, ranging in size from 1000 to 2744 atoms and formed by quenching liquid Si at rates between 10 10 and 10 12 K/s. We account for a range of possible reference energies corresponding to different choices of reservoirs for atoms inserted into or removed from our models. Moreover, we show that successive addition of either vacancies or self-interstitials does not deplete the number of negative formation energy sites. Instead, it further lowers defect formation energies. Furthermore, these findings lead us to conclude that a-Si is not a structure at or near a local enthalpy minimum nor can it be brought to a local enthalpy minimum through the introduction of constitutional defects.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computing virtual dark-field X-ray microscopy images of complex discrete dislocation structures from large-scale molecular dynamics simulations

Dark-field X-ray microscopy (DFXM) is a novel diffraction-based imaging technique that non-destructively maps the local deformation from crystalline defects in bulk materials. While studies have demonstrated that DFXM can spatially map 3D defect geometries, it is still challenging to interpret DFXM images of the high-dislocation-density systems relevant to macroscopic crystal plasticity. This work develops a scalable forward model to calculate virtual DFXM images for complex discrete dislocation structure(s) (DDS) obtained from atomistic simulations. Our new DDS-DFXM model integrates a non-singular formulation for calculating the local strain from the DDS and an efficient geometrical optics algorithm for computing the DFXM image from the strain field. We apply the model to complex DDS obtained from a large-scale mol­ecular dynamics simulation of compressive loading on single-crystal silicon. Simulated DFXM images exhibit prominent contrast for dislocation features between the multiple slip systems, demonstrating the potential of DFXM to resolve features from dislocation multiplication. In conclusion, the integrated DDS-DFXM model provides a toolbox for DFXM experimental design and image interpretation in the context of bulk crystal plasticity for a range of measurements across shock plasticity and the broader materials science community.

X-ray imaging↗
DOE OSTI2023

The role of CenKR in the coordination of Rhodobacter sphaeroides cell elongation and division

ABSTRACT Cell elongation and division are essential aspects of the bacterial life cycle that must be coordinated for viability and replication. The impact of misregulation of these processes is not well understood as these systems are often not amenable to traditional genetic manipulation. Recently, we reported on the CenKR two-component system (TCS) in the Gram-negative bacterium Rhodobacter sphaeroides that is genetically tractable, widely conserved in α-proteobacteria, and directly regulates the expression of components crucial for cell elongation and division, including genes encoding subunit of the Tol-Pal complex. In this work, we show that overexpression of cenK results in cell filamentation and chaining. Using cryo-electron microscopy (cryo-EM) and cryo-electron tomography (cryo-ET), we generated high-resolution two-dimensional (2D) images and three-dimensional (3D) volumes of the cell envelope and division septum of wild-type cells and a cenK overexpression strain finding that these morphological changes stem from defects in outer membrane (OM) and peptidoglycan (PG) constriction. By monitoring the localization of Pal, PG biosynthesis, and the bacterial cytoskeletal proteins MreB and FtsZ, we developed a model for how increased CenKR activity leads to changes in cell elongation and division. This model predicts that increased CenKR activity decreases the mobility of Pal, delaying OM constriction, and ultimately disrupting the midcell positioning of MreB and FtsZ and interfering with the spatial regulation of PG synthesis and remodeling. IMPORTANCE By coordinating cell elongation and division, bacteria maintain their shape, support critical envelope functions, and orchestrate division. Regulatory and assembly systems have been implicated in these processes in some well-studied Gram-negative bacteria. However, we lack information on these processes and their conservation across the bacterial phylogeny. In R. sphaeroides and other α-proteobacteria, CenKR is an essential two-component system (TCS) that regulates the expression of genes known or predicted to function in cell envelope biosynthesis, elongation, and/or division. Here, we leverage unique features of CenKR to understand how increasing its activity impacts cell elongation/division and use antibiotics to identify how modulating the activity of this TCS leads to changes in cell morphology. Our results provide new insight into how CenKR activity controls the structure and function of the bacterial envelope, the localization of cell elongation and division machinery, and cellular processes in organisms with importance in health, host-microbe interactions, and biotechnology.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1972

Wind-tunnel studies of wing wake turbulence.

Description of velocity measurements made in the wake of wings in the Ames 7 x 10 ft wind tunnel. Distributions of velocity components were measured with a three-wire anemometer up to 12 chord lengths downstream of a CV-990 aircraft model and a rectangular wing. Results show that increasing the drag increases the vortex core radius, reduces the maximum tangential velocities, and increases the magnitude of axial velocity defects. For the rectangular wing, axial velocity changes from a defect (wake flow) for angles of attack less than 9 deg to an excess (jet flow) for angles of attack greater than 9 deg. Wind-tunnel measurements of the near flowfield are compared with flight measurements of the far flowfield.

Chigier, N. A.↗
NASA NTRS1974

Vapor growth of GeTe single crystals in micro-gravity

The positive effects of micro-gravity on crystal growth and fundamental properties of the vapor transport reaction were established by analyzing the results of GeSe and GeTe vapor transport experiments performed on board Skylab. The analysis was based on a direct comparison of GeSe and GeTe crystals and of mass transport rate data obtained on earth and in space. For this purpose, a total of six transport experiments employing different concentrations of transport agent (GeI4) and two temperature gradients were performed during the Skylab 3 and 4 missions. Extensive ground-based studies demonstrated that the crystal morphology and the mass transport rates of the above systems are affected by the transport conditions, in particular by gravity-driven convection. The results demonstrate unambiguously a considerable improvement of the space crystals in terms of surface perfection, crystalline homogeneity and defect density. The observation of greater mass transport rates than expected in micro-gravity environment is of basic scientific and technological significance. This indicates that conventional transport models are incomplete and demonstrates that crystals of improved quality can be grown at reasonable rates by this technique in space. Results are of practical importance for the modification of crystal growth techniques on earth.

Wiedemeier, H.↗
NASA NTRS1980

Dislocation dissociation in some f.c.c. metals

The dissociation of a perfect screw dislocation into a stacking fault in an f.c.c. lattice is modeled by the modified lattice statics. The interatomic potentials are obtained from the work of Esterling and Swaroop and differ substantially from those empirical potentials usually employed in defect simulations. The calculated stacking fault widths for aluminum, copper, and silver are in good agreement with weak beam microscopy results.

Esterling, D. M.↗