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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Optical properties of cubic boron arsenide

The ultrahigh thermal conductivity of cubic boron arsenide (BAs) makes it a promising material for next-generation electronics and optoelectronics. Here, we report measured optical properties of BAs crystals, including the complex dielectric function, refractive index, and absorption coefficient in the ultraviolet, visible, and near-infrared wavelength range. In this work, the data were collected at room temperature using spectroscopic ellipsometry and transmission and reflection spectroscopy. We further calculated the optical response using density functional theory and many-body perturbation theory, considering quasiparticle and excitonic corrections. The computed values for the direct and indirect bandgaps (4.25 eV and 2.07 eV) agree well with the measured results (4.12 eV and 2.02 eV). Our findings pave the way for using BAs in future electronic and optoelectronic applications that take advantage of its demonstrated ultrahigh thermal conductivity and predicted high ambipolar carrier mobility.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Validation of theory-based models for the control of plasma currents in W7-X divertor plasmas

A theory-based model for the control of plasma currents for steady-state operation in W7-X is proposed and intended for model-based plasma control. The conceptual outline implies the strength of physics-based models: it offer approaches applicable to future conditions of fusion devices or next-step machines. The application at extrapolated settings is related to the validity range of the theory model. Therefore, the predictive power of theory-based control models could be larger than for data-driven approaches and limitations can be predicted from the validity range for the prediction of bootstrap currents in W7-X. The model predicts the L/R response when density or heating power is changed. The model is based on neoclassical bootstrap current calculations and validated for different discharge conditions. While the model was found to be broadly applicable for conducted electron-cyclotron-heated discharges in W7-X, limits were found for cases when the polarization of the electron cyclotron heating was changed from X2 to O2-heating. The validity assessment attempts to quantify the potential of the derived model for model-based control in the operational space (density, heating power) of W7-X.

neoclassical modelling↗
DOE OSTI2026

Enhancing the efficiency of time-dependent density functional theory calculations of dynamic response properties

X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the most accurate available ab initio methods for modeling XRTS spectra, as well as a host of other dynamic material properties. However, strong thermal excitations, along with the need to account for variations in temperature and density as well as the finite size of the detector significantly increase the computational cost of TDDFT simulations compared to ambient conditions. In this work, we present a broadly applicable method for optimizing and enhancing the efficiency of TDDFT calculations. Our approach is based on a one-to-one mapping between the dynamic structure factor and the imaginary time density–density correlation function, which naturally emerges in Feynman’s path integral formulation of quantum many-body theory. Specifically, we combine rigorous convergence tests in the imaginary time domain with a constraints-based attenuation of narrow-band fluctuations to improve the efficiency of TDDFT modeling without the introduction of any significant bias. As a result, we can report a speed-up by up to an order of magnitude, thus substantially reducing the burden of computational cost required for XRTS analysis.

Moldabekov, Zhandos A. [Helmholtz-Zentrum Dresden-↗
DOE OSTI2022

Visualization of Chiral Electronic Structure and Anomalous Optical Response in a Material with Chiral Charge Density Waves

Chiral materials have attracted significant research interests as they exhibit intriguing physical properties, such as chiral optical response, spin-momentum locking, and chiral induced spin selectivity. Recently, layered transition metal dichalcogenide 1T–TaS 2 has been found to host a chiral charge density wave (CDW) order. Nevertheless, the physical consequences of the chiral order, for example, in electronic structures and the optical properties, are yet to be explored. Here, we report the spectroscopic visualization of an emergent chiral electronic band structure in the CDW phase, characterized by windmill-shaped Fermi surfaces. Further, we uncover a remarkable chirality-dependent circularly polarized Raman response due to the salient in-plane chiral symmetry of CDW, although the ordinary circular dichroism vanishes. Chiral Fermi surfaces and anomalous Raman responses coincide with the CDW transition, proving their lattice origin. Our Letter paves a path to manipulate the chiral electronic and optical properties in two-dimensional materials and explore applications in polarization optics and spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Local-Field Effects in Linear Response Properties within a Polarizable Frozen Density Embedding Method

In this work, we present a polarizable frozen density embedding (FDE) method for calculating polarizabilities of coupled subsystems. The method (FDE-pol) combines a FDE method with an explicit polarization model such that the expensive freeze/thaw cycles can be bypassed, and approximate nonadditive kinetic potentials are avoided by enforcing external orthogonality between the subsystems. To describe the polarization of the frozen environment, we introduce a Hirshfeld partition-based density-dependent method for calculating the atomic polarizabilities of atoms in molecules, which alleviates the need to fit the atomic parameters to a specific system of interest or to a larger general set of molecules. Further, we show that the Hirshfeld partition-based method predicts molecular polarizabilities close to the basis set limit, and thus, a single basis set-dependent scaling parameter can be introduced to improve the agreement against the reference polarizability data. To test the model, we characterized the uncoupled and coupled response of small interacting molecular complexes. Here, the coupled response properties include the perturbation of the frozen system due to the external perturbation which is ignored in the uncoupled response. We show that FDE-pol can accurately reproduce both the exact uncoupled polarizability and the coupled polarizabilities of the supermolecular systems. Using damped response theory, we also demonstrate that the coupled frequency-dependent polarizability can be described by including local field effects. The results emphasize the necessity of including local-field effects for describing the response properties of coupled subsystems, as well as the importance of accurate atomic polarizability models.

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

Room temperature persisting surface charge carriers driven by intense terahertz electric fields in a topological insulator Bi 2 Se 3

Topologically protected surface current is highly promising for next-generation low-dissipation and disorder-tolerant quantum electronics and computing. Yet, electric transport from the co-existing bulk state dominates the responses of the Dirac surface state, especially at elevated temperatures relevant to technological applications. Here, we present an approach that convincingly showcases the generation, disentanglement, and precise control of enduring surface charge carriers on a topological insulator, Bi 2 Se 3 , with high bulk conductivity, all achieved at room temperature. By using pump–probe modulation spectroscopy under ultrabroadband driving tunable from 4 meV to 1.55 eV, we show the terahertz (THz) field-induced surface carriers by discovering their initial temporal responses dominant over high density trivial bulk carriers. Strikingly, the response of the induced surface carrier responses persists for more than ~5 ps and is enhanced by reducing pump photon energy. The dynamics and lifetime of the distinct surface response manifest themselves as the enhanced THz pump-induced THz transmission, which directly correlates with the transient negative THz conductivity. Increasing the THz driving field reduces the induced surface carrier lifetime and identifies, particularly, an optimal pump field of E s ~ 224 kV cm -1 for generating the dominant surface response relative to the bulk. This surface carrier dominant regime is suppressed by a joint effect of enhanced surface-bulk scattering and a more rapid saturation of surface excitation compared to the bulk that sets in above E s . The controllability of room temperature topologically surface carriers through pump photon energy offer compelling possibilities for extending this approach to other topological complex materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural tunability and origin of two-level systems in amorphous silicon

Amorphous silicon films prepared by electron-beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si when films of thickness greater than ~300 nm are grown at 425 °C and at <1 Å/s. Here, a combination of spectroscopic techniques provide insight into atomic disorder, local strains, dangling bonds, and nanovoids. Electron diffraction shows that the short-range order of the amorphous silicon is similar at all growth temperatures, but fluctuation electron microscopy shows that films grown above room temperature show a form of medium-range order not previously observed in amorphous silicon. Atomic disorder and local strain obtained from Raman spectroscopy are reduced with increasing growth temperature and show a nonmonotonic dependence on thickness. Dangling bond density decreases with increasing growth temperature and is only mildly dependent on thickness. Positron annihilation Doppler broadening spectroscopy and electron energy loss spectroscopy show that nanovoids, and not density variations within the network, are responsible for reduced atomic density. Specific heat and mechanical loss measurements, which quantify the density of tunneling two-level systems, in combination with the structural data, suggest that two-level systems in amorphous silicon films are associated with nanovoids and their surroundings, which are in essence loosely bonded regions where atoms are less constrained.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Co-occurrence of native white-tailed deer and invasive wild pigs: Evidence for competition?

Understanding whether invasive and native species compete for shared resources where they co-occur is essential for mitigating the negative impacts of invasive species on native ecosystems. Here, we examined how the presence and density of an invasive species, wild pigs (Sus scrofa), affect native white-tailed deer (Odocoileus virginianus; hereafter, deer) on the Savannah River Site, SC, USA. We examined potential changes in deer areas of use, temporal overlap, and occupancy to evaluate the effects of wild pig occurrence and density on deer space use, diel activity, and co-occurrence with wild pigs across 9 months during 2018 and 2019. Wild pig density had the strongest effect on deer space use in high- and moderate-use areas. Declines in deer space use in response to wild pig density were most pronounced in March and October 2018 and April 2019 for females, while male space use declined in response to wild pig density in October and December 2018. Both species were largely nocturnal with high overlap in diel activity across months. Deer occupancy responses to wild pig density varied across months, with negative responses in May and October 2018 and positive responses in July 2018 and April 2019. Deer and wild pigs co-occurred at 30%–59% of camera stations across months, with broadscale co-occurrence patterns being unaffected by changes in shared cover or wild pig occurrence. Overall, our results suggest that deer make fine-scale behavioral adjustments to avoid wild pigs, providing evidence that competition is likely occurring even where wild pig density is relatively low. Such fine-scale behavioral plasticity in deer appears to mitigate the costs of competition with wild pigs and may be a mechanism enabling long-term co-existence of deer and wild pigs. Our study provides novel insight on the complexities of spatiotemporal relationships between invasive wild pigs and native deer and suggests that the negative effects of interactions between deer and wild pigs may be more pronounced when deer life history needs are particularly demanding. In areas where eradication of invasive wild pigs may be impossible, maintaining low wild pig densities may help mitigate, but may not eliminate, the negative effects of wild pigs on deer.

resource partitioning↗
DOE OSTI2021

Gauge invariance and Ward identities in nonlinear response theory

We present a formal analysis of nonlinear response functions in terms of correlation functions in real- and imaginary-time domains. In particular, we show that causal nonlinear response functions, expressed in terms of nested commutators in real time, can be obtained from the analytic continuation of time-ordered response functions, which are more easily amenable to diagrammatic calculation. This generalizes the well-known result of linear response theory. We then use gauge invariance arguments to derive exact relations between second-order response functions in density and current channels. These identities, which are non-perturbative in the strength of inter-particle interactions, allow us to establish exact connections between nonlinear optics calculations done in different electromagnetic gauges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Theoretical Investigations on the Plasmon-Mediated Dissociation of Small Molecules in the Presence of Silver Atomic Wires

Plasmonic nanoparticles can promote bond activation in adsorbed molecules under relatively benign conditions via excitation of the nanoparticle’s plasmon resonance. As the plasmon resonance often falls within the visible light region, plasmonic nanomaterials are a promising class of catalysts. However, the exact mechanisms through which plasmonic nanoparticles activate the bonds of nearby molecules are still unclear. Herein, we evaluate Ag 8 –X 2 (X = N, H) model systems via real-time time-dependent density functional theory (RT-TDDFT), linear response time-dependent density functional theory (LR-TDDFT), and Ehrenfest dynamics in order to better understand the bond activation processes of N 2 and H 2 facilitated by the presence of the atomic silver wire under excitation at the plasmon resonance energies. We find that dissociation is possible for both small molecules at high electric field strength. Activation of each adsorbate is symmetry- and electric field-dependent, and H 2 activates at lower electric field strengths than N 2 . Furthermore, this work serves as a step toward understanding the complex time-dependent electron and electron–nuclear dynamics between plasmonic nanowires and adsorbed small molecules.

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

RAFT (Response Amplitudes of Floating Turbines) [SWR-22-40]

RAFT is a Python code for frequency-domain analysis of floating wind turbines. RAFT works in the frequency domain to provide efficient computations of a floating wind system's response spectra accounting for platform hydrodynamics, quasi-static mooring reactions, rotor aerodynamics, and linearized control. It can be used to calculate response amplitude operators (RAO's), power spectral densities, mean/static properties, and response metrics based on mean and root-mean-square values of each output. RAFT serves as the Level 1 model in the WEIS (Wind Energy with Integrated Servo-control) toolkit, and features an OpenMDAO wrapper.

Hall, Matthew↗
DOE OSTI2020

Position-dependent matter density probability distribution function

Here, we introduce the position-dependent probability distribution function (PDF) of the smoothed matter field as a cosmological observable. In comparison to the PDF itself, the spatial variation of the position-dependent PDF is simpler to model and has distinct dependence on cosmological parameters. We demonstrate that the position-dependent PDF is characterized by variations in the local mean density, and we compute the linear response of the PDF to the local density using separate universe N-body simulations. The linear response of the PDF to the local density field can be thought of as the linear bias of regions of the matter field selected based on density. We provide a model for the linear response, which accurately predicts our simulation measurements. We also validate our results and test the separate universe consistency relation for the local PDF using global universe simulations. We find excellent agreement between the two, and we demonstrate that the separate universe method gives a lower variance determination of the linear response.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

For many types of vertical excitation energies, linear-response time-dependent density functional theory (LR-TDDFT) offers a useful degree of accuracy combined with unrivaled computational efficiency, although charge-transfer excitation energies are often systematically and dramatically underestimated, especially for large systems and those that contain explicit solvent. As a result, low energy electronic spectra of solution-phase chromophores often contain tens to hundreds of spurious charge-transfer states, making LR-TDDFT needlessly expensive in bulk solution. More nefariously, intensity borrowing by the low-energy charge-transfer states can affect intensities of the valence excitations even if those excitation energies are accurate. At higher excitation energies, it is difficult to distinguish spurious CT states from genuine charge-transfer-to-solvent (CTTS) excitations. In this work, we introduce an automated diabatization scheme that enables fast and effective screening of the CTTS acceptor space in bulk solution. Our procedure introduces the concept of “natural charge-transfer orbitals”, which provide a means to isolate characteristic pairs of orbitals that are most likely to participate in a CTTS excitation. The projection of these orbitals onto solvent-centered virtual orbitals provides a criterion for defining the most important solvent molecules in a given excitation. We apply this method to analyze an ab initio molecular dynamics (MD) trajectory of I-(aq) and report the lowest-energy CTTS band in the absorption spectrum. Our results are in excellent agreement with experimental measurements for bulk I-(aq), and only one-third of the water molecules in the I-(H2O)96 simulation cell need to be described with LR-TDDFT in order to obtain excitation energies that are converged to < 0.1 eV. The tools introduced herein will improve the accuracy, efficiency, and usability of LR-TDDFT in solution-phase environments

Carter-Fenk, Kevin D.↗
DOE OSTI2024

Aging Mechanisms of Broad Area ~800 nm Laser Diodes

Here, this work presents a comprehensive study of early aging behavior (<500 hr) in ~800 nm, phosphide-based laser diodes grown by solid-source MBE with different oxygen concentration levels incorporated into the diode epitaxial layers during growth. The data indicate that lasing characteristics prior to aging are degraded by oxygen introduction, but the gradual power degradation rate after the onset of aging is not a strong function of oxygen at these concentration levels. Devices with oxygen concentrations of ~2.5 × 10 15 cm -3 showed significantly longer delay before the onset of aging (incubation time) than devices with less than 1 × 10 15 cm -3 oxygen. Generation-Recombination current and Laser Beam Induced Current measurements indicate that defect densities and aggregation are suppressed at the facets by oxygen, which can explain longer incubation times. Diagnostic data and parametric fits to diode simulation models show that increased cavity optical loss and defect density are primarily responsible for gradual power degradation during aging, rather than changes in nonradiative recombination. Mechanisms are proposed that explain this behavior, based on density functional theory (DFT) simulations and known recombination-enhanced defect generation phenomena.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Predicting System Response at Unmeasured Locations

Traditional techniques to derive dynamic specification for components have a great deal of uncertainty. One of the major sources of uncertainty is that the number of response measurements in the operational system environment is insufficient to determine the component motion. This inadequacy is due to logistical limitations for data recording in field testing and space limitations for accelerometers, strain gages and associated wiring. Available measurements are often some distance from the component and therefore do not represent component motion. Typical straight-line envelopes of these unrepresentative measurements guarantee an increase in the uncertainty. In this paper multiple methods are attempted to expand a sparse set of field test measurements on a system to responses of interest that cannot be measured in the field due to the limitations. Proof of concept is demonstrated on the Modal Analysis Test Vehicle (MATV). The responses of interest, known as “truth responses”, are measured in a system vibration environment along with an optimized sparse set of 30 field responses. Methods to expand the field responses to the truth responses are demonstrated by comparing the acceleration spectral density of the expanded response to the measured response. Two methods utilize a validated finite element model of the MATV. One is developed from purely experiment based frequency response functions of a laboratory pre-test. Finally, these approaches are designed to drastically reduce the uncertainty of the component in-service motion as a basis for developing specifications that are guaranteed to be conservative with a known (instead of unknown) conservatism.

42 ENGINEERING↗
DOE OSTI2022

Protist Predation Influences the Temperature Response of Bacterial Communities

Temperature strongly influences microbial community structure and function, in turn contributing to global carbon cycling that can fuel further warming. Recent studies suggest that biotic interactions among microbes may play an important role in determining the temperature responses of these communities. However, how predation regulates these microbiomes under future climates is still poorly understood. Here, we assess whether predation by a key global bacterial consumer—protists—influences the temperature response of the community structure and function of a freshwater microbiome. To do so, we exposed microbial communities to two cosmopolitan protist species—Tetrahymena thermophila and Colpidium sp.—at two different temperatures, in a month-long microcosm experiment. While microbial biomass and respiration increased with temperature due to community shifts, these responses changed over time and in the presence of protists. Protists influenced microbial biomass and respiration rate through direct and indirect effects on bacterial community structure, and predator presence actually reduced microbial respiration at elevated temperature. Indicator species analyses showed that these predator effects were mostly determined by phylum-specific bacterial responses to protist density and cell size. Our study supports previous findings that temperature is an important driver of microbial communities but also demonstrates that the presence of a large predator can mediate these responses to warming.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Sputter-Deposited Mo Thin Films: Multimodal Characterization of Structure, Surface Morphology, Density, Residual Stress, Electrical Resistivity, and Mechanical Response

Multimodal datasets of materials are rich sources of information which can be leveraged for expedited discovery of process–structure–property relationships and for designing materials with targeted structures and/or properties. For this data descriptor article, we provide a multimodal dataset of magnetron sputter-deposited molybdenum (Mo) thin films, which are used in a variety of industries including high temperature coatings, photovoltaics, and microelectronics. In this dataset we explored a process space consisting of 27 unique combinations of sputter power and Ar deposition pressure. Here, the phase, structure, surface morphology, and composition of the Mo thin films were characterized by x-ray diffraction, scanning electron microscopy, atomic force microscopy, and Rutherford backscattering spectrometry. Physical properties—namely, thickness, film stress and sheet resistance—were also measured to provide additional film characteristics and behaviors. Additionally, nanoindentation was utilized to obtain mechanical load-displacement data. The entire dataset consists of 2072 measurements including scalar values (e.g., film stress values), 2D linescans (e.g., x-ray diffractograms), and 3D imagery (e.g., atomic force microscopy images). An additional 1889 quantities, including film hardness, modulus, electrical resistivity, density, and surface roughness, were derived from the experimental datasets using traditional methods. Minimal analysis and discussion of the results are provided in this data descriptor article to limit the authors’ preconceived interpretations of the data. Overall, the data modalities are consistent with previous reports of refractory metal thin films, ensuring that a high-quality dataset was generated. The entirety of this data is committed to a public repository in the Materials Data Facility.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Role of Unit-Cell Topology in Modulating the Compaction Response of Additively Manufactured Cellular Materials using Simulations and Validation Experiments

Additive manufacturing has enabled a transformational ability to create cellular structures (or foams) with tailored topology. Compared to their monolithic polymer counterparts, cellular structures are potentially suitable for systems requiring materials with high specific energy-absorbing capability to provide enhanced damping. In this work, we demonstrate the utility of controlling unit-cell topology with the intent of obtaining a desired stress–strain response and energy density. Using mesoscale simulations that resolve the unit-cell sub-structures, we validate the role of unit-cell topology in selectively activating a buckling mode and thereby modulating the characteristic stress–strain response. Simulations incorporate a linear viscoelastic constitutive model and a hyperelastic model for simulating large deformation of the polymer under both tension and compression. Simulated results for nine different cellular structures are compared with experimental data to gain insights into three different modes of buckling and the corresponding stress–strain response.

36 MATERIALS SCIENCE↗