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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Self-consistent hardness measurements spanning eleven decades of strain rate on a single material surface

A comprehensive understanding of material strength across strain rates typically requires the combination of results from different methods, which often vary in loading conditions and/or sampled volumes, leading to discrepancies in material behavior. This study presents a microindentation approach to measure hardness covering eleven orders of magnitude in strain rate, from quasi-static to phonon drag-dominated rates, on a single material surface under uniform testing conditions. By engineering the geometry of impactors used in laser induced particle impact testing, we extend the breadth of accessible strain rates, including multiple distinct rates exceeding 10⁵ s⁻¹. This self-consistent approach provides clearer insights into high-rate deformation mechanisms. Our results demonstrate a gradual increase in hardness with strain rate from quasi-static up to ultra-high rates, where a sharp upturn in hardness is observed.

Engineering↗
DOE OSTI2021

Importance of charge self-consistency in first-principles description of strongly correlated systems

First-principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first-principles approaches are used to better treat the correlations by solving a suitably chosen many-body Hamiltonian with a higher level theory. The success of such embedding theories, often referred to as second-principles, is commonly measured by the quality of self-energy Σ which is either a function of energy or momentum or both. However, Σ should, in principle, also modify the electronic eigenfunctions and thus change the real space charge distribution. While such practices are not prevalent, some works that use embedding techniques do take into account these effects. In such cases, choice of partitioning, of the parameters defining the correlated Hamiltonian, of double-counting corrections, and the adequacy of low-level Hamiltonian hosting the correlated subspace hinder a systematic and unambiguous understanding of such effects. Further, for a large variety of correlated systems, strong correlations are largely confined to the charge sector. Then an adequate nonlocal low-order theory is important, and the high-order local correlations embedding contributes become redundant. Here we study the impact of charge self-consistency within two example cases, TiSe 2 and CrBr 3 , and show how real space charge re-distribution due to correlation effects taken into account within a first-principles Green’s function-based many-body perturbative approach is key in driving qualitative changes to the final electronic structure of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

sciCAN: single-cell chromatin accessibility and gene expression data integration via cycle-consistent adversarial network

The boom in single-cell technologies has brought a surge of high dimensional data that come from different sources and represent cellular systems from different views. With advances in these single-cell technologies, integrating single-cell data across modalities arises as a new computational challenge. Here, we present an adversarial approach, sciCAN, to integrate single-cell chromatin accessibility and gene expression data in an unsupervised manner. We benchmarked sciCAN with 5 existing methods in 5 scATAC-seq/scRNA-seq datasets, and we demonstrated that our method dealt with data integration with consistent performance across datasets and better balance of mutual transferring between modalities than the other 5 existing methods. We further applied sciCAN to 10X Multiome data and confirmed that the integrated representation preserves biological relationships within the hematopoietic hierarchy. Finally, we investigated CRISPR-perturbed single-cell K562 ATAC-seq and RNA-seq data to identify cells with related responses to different perturbations in these different modalities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Greening of the land surface in the world’s cold regions consistent with recent warming

Global ecosystem function is highly dependent on climate and atmospheric composition, yet ecosystem responses to environmental changes remain uncertain. Cold, high-latitude ecosystems in particular have experienced rapid warming, with poorly understood consequences. Here in this study, we use a satellite-observed proxy for vegetation cover—the fraction of absorbed photosynthetically active radiation—to identify a decline in the temperature limitation of vegetation in global ecosystems between 1982 and 2012. We quantify the spatial functional response of maximum annual vegetation cover to temperature and show that the observed temporal decline in temperature limitation is consistent with expectations based on observed recent warming. An ensemble of Earth system models from the Coupled Model Intercomparison Project Phase 5 (CMIP5) mischaracterized the functional response to temperature, leading to a large overestimation of vegetation cover in cold regions. We identify a 16.4% decline in the area of vegetated land that is limited by temperature over the past three decades, and suggest an expected large decline in temperature limitation under future warming scenarios. Finally, this rapid observed and expected decline in temperature limitation highlights the need for an improved understanding of other limitations to vegetation growth in cold regions, such as soil characteristics, species migration, recruitment, establishment, competition and community dynamics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Downscaling SSP-consistent global spatial urban land projections from 1/8-degree to 1-km resolution 2000–2100

Abstract Long-term, spatial urban land projections that simultaneously offer global coverage and local-scale empirical accuracy are rare. Recently a set of such projections was produced using data-science-based simulations and the Shared Socioeconomic Pathways (SSPs). These projections update at decadal time intervals from 2000 to 2100 with a spatial resolution of 1/8 degree, while many socio-environmental studies customarily run their analysis and modelling at finer spatial resolutions, e.g. 1-km. Here we develop and validate an algorithm to downscale the 1/8-degree spatial urban land projections to the 1-km resolution. The algorithm uses an iterative process to allocate the decadal amount of urban land expansion originally projected for each 1/8-degree grid to its constituent 1-km grids. The results are a set of global maps showing urban land fractions at the 1-km resolution, updated at decadal intervals from 2000 to 2100, under five different urban land expansion scenarios consistent with the SSPs. The data can support studies of potential interactions between future urbanization and environmental changes across spatial and temporal scales.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Exploring the Consistency of Water Scarcity Inferences between Large-Scale Hydrologic and Node-Based Water System Model Representations of the Upper Colorado River Basin

Water resources model development and simulation efforts have seen rapid growth in recent decades to aid evaluations and planning around water scarcity and allocation. Models are typically developed by two distinct communities: (1) large-scale hydrologic modelers emphasizing hydroclimatological processes, and (2) water systems modelers emphasizing environmental, infrastructural, and institutional features that shape water scarcity at the local basin level. This study assesses whether two representative models from these communities produce consistent insights when evaluating the water scarcity vulnerabilities in the Upper Colorado River Basin within the state of Colorado. Results showed that although the regional-scale model [model for scale adaptive river transport (MOSART)—water management (WM)] can capture the aggregate effect of all water operations in the basin, it underestimates the subbasin-scale variability in specific user’s vulnerabilities. The basin-scale water systems model [State of Colorado’s Stream Simulation Model (StateMod)] suggests a larger variance of scarcity across the basin’s water users due to its more detailed accounting of local water allocation infrastructure and institutional processes. This model intercomparison highlights potentially significant limitations of large-scale studies in seeking to evaluate water scarcity and actionable adaptation strategies, as well as ways in which basin-scale water systems model’s information can be used to better inform water allocation and shortage when used in tandem with larger-scale hydrological modeling studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Secondary electron emission and self-consistent charge transport in semi-insulating samples

Electron beam induced self-consistent charge transport and secondary electron emission (SEE) in insulators are described by means of an electron-hole flight-drift model (FDM) now extended by a certain intrinsic conductivity (c) and are implemented by an iterative computer simulation. Ballistic secondary electrons (SE) and holes, their attenuation to drifting charge carriers, and their recombination, trapping, and field- and temperature-dependent detrapping are included. As a main result the time dependent ''true'' secondary electron emission rate {delta}(t) released from the target material and based on ballistic electrons and the spatial distributions of currents j(x,t), charges {rho}(x,t), field F(x,t), and potential V(x,t) are obtained where V{sub 0} = V(0,t) presents the surface potential. The intrinsic electronic conductivity limits the charging process and leads to a conduction sample current to the support. In that case the steady-state total SE yield will be fixed below the unit: i.e., {sigma} {eta} + {delta} < 1.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Enhanced photocurrent gain and spectrum range based on the composite consisting of SnO{sub 2} nanowires and CdSe quantum dots

High sensitivity with additional spectral response based on the composite consisting of SnO{sub 2} nanowires (NWs) and CdSe quantum dots (QDs) has been demonstrated. The underlying mechanism is attributed to the spatial separation of photogenerated electrons and holes due to the charge transfer arising from type II band alignment between CdSe QD and SnO{sub 2} NW. This work shows that by selective decoration of suitable QDs, the photocurrent gain of NWs not only can be greatly enhanced, but also can be extended to a wider range photoresponse spectrum. Our result, therefore, provides a very useful guideline to create high efficiency photodetectors.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Plasma diffusion in self-consistent fluctuations

The problem of particle diffusion in position space, as a consequence of electromagnetic fluctuations is addressed. Numerical results obtained with a self-consistent hybrid code are presented, and a method to calculate diffusion coefficient in the direction perpendicular to the mean magnetic field is proposed. The diffusion is estimated for two different types of fluctuations. The first type (resulting from an agyrotropic initial setting) is stationary, wide band white noise, and associated to Gaussian probability distribution function for the magnetic fluctuations. The second type (resulting from a Kelvin-Helmholtz instability) is non-stationary, with a power-law spectrum, and a non-Gaussian probability distribution function. The results of the study allow revisiting the question of loading particles of solar wind origin in the Earth magnetosphere.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Some exploitations of the self-consistent QRPA approach with the Gogny force

Fully consistent axially-symmetric-deformed quasiparticle random phase approximation calculations have been performed with the D1S Gogny force. Giant resonances in exotic nuclei as well as in deformed Mg and Si isotopes have been studied. Dipole responses have been calculated in Ne isotopes and N=16 isotones to study the existence of soft dipole modes in exotic nuclei. The same formalism has been used to describe multipole responses up to octupole in the deformed and heavy nucleus {sup 238}U. Low energy spectroscopy of nickel isotopes has been studied, revealing 0{sup +} states which display a particular structure.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Self-consistent simulations of nonlinear magnetohydrodynamics and profile evolution in stellarator configurations

Self-consistent extended MHD framework is used to investigate nonlinear macroscopic dynamics of stellarator configurations. In these calculations, initial conditions are given by analytical 3-D vacuum solutions. Finite beta discharges in a straight stellarator are simulated. Vacuum magnetic fields are applied to produce stellarator-like rotational transform profiles with iota(0) ≤ 0.5 and iota(0) ≥ 0.5. The vacuum magnetic fields are either helically symmetric or spoiled by the presence of magnetic harmonics of incommensurate helicity. As heat is added to the system, pressure-driven instabilities are excited when a critical β is exceeded. These instabilities may grow to large amplitude and effectively terminate the discharge, or they may saturate nonlinearly as the configuration evolves. In all of these studies, anisotropic heat conduction is allowed with κ{sub ∥}/κ{sub ⊥}=10{sup 4}−10{sup 7}.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Toward a self-consistent model of the interaction between an ultra-intense, normally incident laser pulse with an overdense plasma

Following a recent work by Sanz et al. [Phys. Rev. E 85, 046411 (2012)], we elaborate upon a one-dimensional model describing the interaction between an ultra-intense, normally incident laser pulse and an overdense plasma. The analytical solutions of the reflected laser field, the electrostatic field, and the plasma surface oscillation are obtained within the cold-fluid approximation. The high-order harmonic spectrum is calculated from the exact solution of the plasma surface oscillations. In agreement with particle-in-cell simulations, two regimes of harmonic generation are predicted: for moderately relativistic laser intensities, or high plasma densities, the harmonic spectrum is determined by the discontinuity in the derivative of the reflected field when the electron plasma boundary oscillates across the fixed ion boundary. For higher intensities, the electron plasma boundary is confined inside the ion region and oscillates at relativistic velocities, giving rise to a train of reflected attosecond pulses. In both cases, the harmonic spectrum obeys an asymptotic ω{sup −4} scaling. The acceleration of electrons and the related laser absorption efficiency are computed by a test particle method. The model self-consistently reproduces the transition between the “anomalous skin effect” and the “J × B” heating predicted by particle-in-cell simulations. Analytical estimates of the different scalings are presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Optimizing TaO{sub x} memristor performance and consistency within the reactive sputtering “forbidden region”

Standard deposition processes for depositing ReRAM oxides utilize mass flow of reactive gas to control stoichiometry and have difficulty depositing a precisely defined sub-stoichiometry within a “forbidden region” where film properties are discontinuous with mass flow. We show that by maintaining partial pressure within this discontinuous “forbidden region,” instead of by maintaining mass flow, we can optimize tantalum oxide device properties and reduce or eliminate the electroforming step. We also show that defining the partial pressure set point as a fraction of the “forbidden region” instead of as an absolute value can be used to improve wafer-to-wafer consistency with minimal recalibration efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Self-consistent nonlinear kinetic simulations of the anomalous Doppler instability of suprathermal electrons in plasmas

Suprathermal tails in the distributions of electron velocities parallel to the magnetic field are found in many areas of plasma physics, from magnetic confinement fusion to solar system plasmas. Parallel electron kinetic energy can be transferred into plasma waves and perpendicular gyration energy of particles through the anomalous Doppler instability (ADI), provided that energetic electrons with parallel velocities v{sub ||}≥(ω+Ω{sub ce})/k{sub ||} are present; here Ω{sub ce} denotes electron cyclotron frequency, ω the wave angular frequency, and k{sub ||} the component of wavenumber parallel to the magnetic field. This phenomenon is widely observed in tokamak plasmas. Here, we present the first fully self-consistent relativistic particle-in-cell simulations of the ADI, spanning the linear and nonlinear regimes of the ADI. We test the robustness of the analytical theory in the linear regime and follow the ADI through to the steady state. By directly evaluating the parallel and perpendicular dynamical contributions to j·E in the simulations, we follow the energy transfer between the excited waves and the bulk and tail electron populations for the first time. We find that the ratio Ω{sub ce}/(ω{sub pe}+Ω{sub ce}) of energy transfer between parallel and perpendicular, obtained from linear analysis, does not apply when damping is fully included, when we find it to be ω{sub pe}/(ω{sub pe}+Ω{sub ce}); here ω{sub pe} denotes the electron plasma frequency. We also find that the ADI can arise beyond the previously expected range of plasma parameters, in particular when Ω{sub ce}>ω{sub pe}. The simulations also exhibit a spectral feature which may correspond to the observations of suprathermal narrowband emission at ω{sub pe} detected from low density tokamak plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

On the ground state calculation of a many-body system using a self-consistent basis and quasi-Monte Carlo: An application to water hexamer

Given a quantum many-body system, the Self-Consistent Phonons (SCP) method provides an optimal harmonic approximation by minimizing the free energy. In particular, the SCP estimate for the vibrational ground state (zero temperature) appears to be surprisingly accurate. We explore the possibility of going beyond the SCP approximation by considering the system Hamiltonian evaluated in the harmonic eigenbasis of the SCP Hamiltonian. It appears that the SCP ground state is already uncoupled to all singly- and doubly-excited basis functions. So, in order to improve the SCP result at least triply-excited states must be included, which then reduces the error in the ground state estimate substantially. For a multidimensional system two numerical challenges arise, namely, evaluation of the potential energy matrix elements in the harmonic basis, and handling and diagonalizing the resulting Hamiltonian matrix, whose size grows rapidly with the dimensionality of the system. Using the example of water hexamer we demonstrate that such calculation is feasible, i.e., constructing and diagonalizing the Hamiltonian matrix in a triply-excited SCP basis, without any additional assumptions or approximations. Our results indicate particularly that the ground state energy differences between different isomers (e.g., cage and prism) of water hexamer are already quite accurate within the SCP approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗