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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Formation of turing patterns in strongly magnetized electric discharges

Abstract Pattern formation and self-organization in many biological and non-biological systems can be explained through Turing’s activator-inhibitor model. Here we show how this model can be employed to describe the formation of filamentary structures in a low-pressure electric discharge exposed to a strong magnetic field. Theoretical investigation reveals that the fluid equations describing a magnetized plasma can be rearranged to take the mathematical form of Turing’s activator-inhibitor model. Numerical simulations based on the equations derived from this approach could reproduce the various patterns observed in the experiments. Also, it is shown that a density imbalance between electrons and ions exists in the bulk of the magnetized plasma that generates an electric field structure transverse to the applied magnetic field. This electric field is responsible for the stability of the filamentary patterns in the magnetized plasma over time scales much longer than the characteristic time scales of the electric discharge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Revealing EDL-driven reduction mechanisms in binary, ternary, and quaternary fluorinated electrolytes via an integrated MD–DFT–ML framework

Accurately predicting solid electrolyte interphase (SEI) formation requires explicitly resolving the electric double layer (EDL) structure, which deviates significantly from that of the bulk electrolyte. Although an established molecular dynamics (MD) and Density Functional Theory (DFT) framework can model SEI formation by evaluating reduction reactions of local clusters in the EDL, it suffers from a combinatorial computational bottleneck. To overcome this limitation, we introduce a machine-learning-accelerated simulation workflow (MD–DFT–ML), integrating a gradient-boosted regression model trained on EDL composition data to efficiently predict reduction potentials. We apply this framework to seven fluorinated electrolytes comprising fluorinated anions, a fluorinated ester solvent, two types of diluent (ion-solvating ester vs. non-solvating ether), and an FEC additive. The analysis shows that the EDL selectively accumulates cation-binding species; consequently, the non–cation-binding ether diluent rarely enters the EDL and makes minimal contributions to SEI formation. DFT calculations on statistically representative EDL clusters provide reduction potentials and fluorine-release pathways, while the ML model, which substantially reduces the DFT workload, predicts cluster reduction energies with a mean absolute error of 0.1 eV. The combined MD–DFT–ML approach also quantifies contributions from different sources to LiF formation in the SEI. This methodology establishes a generalizable route for multiscale modeling electrolyte and interphase design for next-generation electrochemical energy-storage systems.

DFT-MD-ML workflow↗
DOE OSTI2013

Electronic excitations of bulk LiCl from many-body perturbation theory

We present the quasiparticle band structure and the optical excitation spectrum of bulk LiCl, using many-body perturbation theory. Density-functional theory is used to calculate the ground-state geometry of the system. The quasiparticle band structure is calculated within the GW approximation. Taking the electron-hole interaction into consideration, electron-hole pair states and optical excitations are obtained by solving the Bethe-Salpeter equation for the electron-hole two-particle Green function. The calculated band gap is 9.5 eV, which is in good agreement with the experimental result of 9.4 eV. And the calculated optical absorption spectrum, which contains an exciton peak at 8.8 eV and a resonant-exciton peak at 9.8 eV, is also in good agreement with experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Charge transport studies in donor-acceptor block copolymer PDPP-TNT and PC71BM based inverted organic photovoltaic devices processed in room conditions

Diketopyrrolopyrole-naphthalene polymer (PDPP-TNT), a donor-acceptor co-polymer, has shown versatile behavior demonstrating high performances in organic field-effect transistors (OFETs) and organic photovoltaic (OPV) devices. In this paper we report investigation of charge carrier dynamics in PDPP-TNT, and [6,6]-phenyl C{sub 71} butyric acid methyl ester (PC71BM) bulk-heterojunction based inverted OPV devices using current density-voltage (J-V) characteristics, space charge limited current (SCLC) measurements, capacitance-voltage (C-V) characteristics, and impedance spectroscopy (IS). OPV devices in inverted architecture, ITO/ZnO/PDPP-TNT:PC71BM/MoO{sub 3}/Ag, are processed and characterized at room conditions. The power conversion efficiency (PCE) of these devices are measured ∼3.8%, with reasonably good fill-factor 54.6%. The analysis of impedance spectra exhibits electron’s mobility ∼2 × 10{sup −3} cm{sup 2}V{sup −1}s{sup −1}, and lifetime in the range of 0.03-0.23 ms. SCLC measurements give hole mobility of 1.12 × 10{sup −5} cm{sup 2}V{sup −1}s{sup −1}, and electron mobility of 8.7 × 10{sup −4} cm{sup 2}V{sup −1}s{sup −1}.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Second-order nonlinear optical metamaterials: ABC-type nanolaminates

We demonstrate a concept for second-order nonlinear metamaterials that can be obtained from non-metallic centrosymmetric constituents with inherently low optical absorption. The concept is based on iterative atomic-layer deposition of three different materials, A = Al{sub 2}O{sub 3}, B = TiO{sub 2}, and C = HfO{sub 2}. The centrosymmetry of the resulting ABC stack is broken since the ABC and the inverted CBA sequences are not equivalent—a necessary condition for non-zero second-order nonlinearity. In our experiments, we find that the bulk second-order nonlinear susceptibility depends on the density of interfaces, leading to a nonlinear susceptibility of 0.26 pm/V at a wavelength of 800 nm. ABC-type nanolaminates can be deposited on virtually any substrate and offer a promising route towards engineering of second-order optical nonlinearities at both infrared and visible wavelengths.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Shock compression of niobium from first-principles

The equation of state (EOS) of bulk niobium (Nb) was investigated within the framework of density functional theory, with Mermin’s generalization to finite temperatures. The shock Hugoniot for fully-dense and porous Nb was obtained from canonical ab initio molecular dynamics simulations with Erpenbeck’s approach based on the Rankine-Hugoniot jump conditions. The phase space was sampled along isotherms between 300 and 4000 K, for densities ranging from ρ = 5.5 to 12 g/cm 3 . Results from simulations compare favorably with room-temperature multianvil and diamond anvil cell data for fully-dense Nb samples and with a recent tabulated SESAME EOS. Here, the results of this study indicate that, for the application of weak and intermediate shocks, the tabular EOS models are expected to give reliable predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Epitaxial growth of TiSe 2 /TiO 2 heterostructure

We report that TiSe 2 thin films can be epitaxially grown on TiO 2 substrates despite different lattice symmetry between the two materials. The TiSe 2 thin films can be prepared on TiO 2 via molecular beam epitaxy (MBE) in two ways: by conventional co-deposition using selenium and titanium sources, and by evaporating just selenium on reconstructed surfaces of TiO 2 . Both growth methods yield crystalline thin films with similar electronic band structures. TiSe 2 films on TiO 2 substrates exhibit large electron doping and a lack of charge density wave (CDW) order, which is different from both bulk single crystal TiSe 2 and TiSe 2 thin films on graphene. These phenomena can be explained by selenium vacancies in the TiSe 2 films, which naturally occur when these films are grown on TiO 2 substrates. Our successful growth of transition metal dichalcogenide (TMDC) films on a transition metal oxide (TMO) substrate provides a platform to further tune the electrical and optical properties of TMDC thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Stable Weyl points, trivial surface states, and particle-hole compensation in WP 2

A possible connection between extremely large magnetoresistance and the presence of Weyl points has garnered much attention in the study of topological semimetals. Exploration of these concepts in transition-metal diphosphides WP 2 has been complicated by conflicting experimental reports. Here we combine angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT) calculations to disentangle surface and bulk contributions to the ARPES intensity, the superposition of which has plagued the determination of the band structure in WP 2 . Our results show that while the hole- and electronlike Fermi surface sheets originating from surface states have different areas, the bulk-band structure of WP 2 is electron-hole compensated in agreement with DFT. Furthermore, the ARPES band structure is compatible with the presence of at least four temperature-independent Weyl points, confirming the topological nature of WP 2 and its stability against lattice distortions.

Razzoli, E.↗
DOE OSTI2019

Phonon thermal conductance across GaN-AlN interfaces from first principles

The vibrational thermal conductances (G) across GaN-AlN interfaces are computed using a nonequilibrium Green's function formalism in the harmonic limit with bulk and interfacial interatomic force constants (IFCs) fully from density functional theory. Several numerical methods and supercell configurations are employed to examine the sensitivity of G to variances of IFCs. In particular, the effects of supercell size, the enforcement of symmetry constraints, and truncation of IFCs near the interface, and atomic relaxation on phonon transmission and conductance are explored. Our fully first-principles calculations are compared with common approximations and measured G values inferred from thermal conductivity measurements for GaN-AlN superlattices. Here, our calculated value, G~300MWm -2 K -1 , is nearly half that from measurements. This discrepancy is critically analyzed in terms of the physical assumptions of the calculations and the derivation of the experimental values. This work provides guidelines to determine “physically correct” sets of interfacial IFCs from first principles for thermal conductance calculations using minimal computational resources. It also contributes toward developing predictive calculations and a more complete picture of thermal conduction across interfaces, a step toward first-principles multiscale thermal transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Antimony diffusion in CdTe

Group V dopants may be used for next-generation high-voltage cadmium telluride (CdTe) solar photovoltaics, but fundamental defect energetics and kinetics need to be understood. Here, antimony (Sb) diffusion is studied in single-crystal and polycrystalline CdTe under Cd-rich conditions. Diffusion profiles are determined by dynamic secondary ion mass spectroscopy and analyzed with analytical bulk and grain-boundary diffusion models. Slow bulk and fast grain-boundary diffusion are found. Density functional theory is used to understand formation energy and mechanisms. Lastly, the theory and experimental results create new understanding of group V defect kinetics in CdTe.

14 SOLAR ENERGY↗
DOE OSTI2017

Solar-Driven Reduction of 1 atm CO 2 to Formate at 10% Energy-Conversion Efficiency by Use of a TiO 2 -Protected III-V Tandem Photoanode in Conjunction with a Bipolar Membrane and a Pd/C Cathode Electrocatalyst

A solar-driven CO 2 -reduction (CO 2 R) cell, made up of a tandem GaAs/InGaP/TiO 2 /Ni photoanode in 1.0 M KOH(aq) (pH=13.7) to facilitate the oxygen-evolution reaction (OER), a Pd/C nanoparticle-coated Ti mesh cathode in 2.8 M KHCO 3 (aq) (pH=8.0) to perform the CO 2 R reaction, and a bipolar membrane to allow for steady-state operation of the catholyte and anolyte at different bulk pH values, was built. At the operational current density of 8.5 mA cm -2 , in 2.8 M KHCO 3 (aq), the cathode exhibited <100 mV overpotential and >94% Faradaic efficiency for the reduction of 1 atm of CO 2 (g) to formate. The anode exhibited 320 ± 7 mV overpotential for the OER in 1.0 M KOH(aq), and the bipolar membrane exhibited ~480 mV voltage loss with minimal product crossover as well as >90% and >95% selectivity for protons and hydroxide ions, respectively. The solar-driven CO 2 R cell converted sunlight to fuels at an energy-conversion efficiency of ~10%.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2015

Towards intelligent microstructural design of Nanocomposite Materials. Lightweight, high strength structural/armor materials for service in extreme environments

The intent of this research effort is to prove the hypothesis that: Through the employment of controlled processing parameters which are based upon integrated advanced material characterization and multi-physics material modeling, bulk nanolayered composites can be designed to contain high densities of preferred interfaces that can serve as supersinks for the defects responsible for premature damage and failure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Atomistic and mesoscale simulations to determine effective diffusion coefficient of fission products in SiC

The silicon carbide (SiC) layer in tristructural isotropic (TRISO) particles serves as the barrier to prevent escape of fission products produced in the fuel kernel. Knowing the diffusion coefficient of fission products through SiC is critical to determining whether fission gas can escape from the particle. It has been observed in experiments that Ag accumulated in grain boundaries and triple junctions in SiC. It is hypothesized that grain boundary diffusion is the primary pathway by which fission products penetrate the SiC layer. In this report, the effective diffusion coefficient of the fission product Ag through the grain boundary network is calculated using a combination of atomistic and phase-field methods. The grain boundary diffusion coefficient is calculated using molecular dynamics simulations. The bulk diffusion coefficient is determined using a combination of density functional theory and nudged elastic band methods. An effective diffusion coefficient is calculated, accounting for the grain structure using a phase-field method. The effective diffusion coefficient will be incorporated into Bison and fission product release calculations are compared to available experimental data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Thermal Conductivity of AM Fabricated Stainless Steel 316L Part

Thermal properties are an integral part of many diverse engineering applications, and additive manufacturing (AM), particularly laser powder bed fusion (LPBF) is shown to affect thermal properties due to the laser processing parameters. For 316L stainless steel, there is little prior research to determine the effects of the process on thermal properties. In this work, the temperature gradient is shown to create uniform, chess board-like distributions of grains in the build direction. These zones create dislocations which were visualized with EBSD techniques. Processing parameters cause hierarchal grain size distribution, with localized concentrations of small grains and large grains. Thermomechanical stresses in the rapid solidification increases dislocation density during grain formation. Previous research shows a higher density of dislocations decreases local thermal conductivity. Local and bulk thermal conductivity are shown in this work to have statistically lowered values to an average of 10-12 W/m-K compared to 14 W/m-K for conventional 316L.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Preferred Orientation of Quartz in Metamorphic Rocks from the Bergell Alps

Crystal preferred orientation of 47 samples of quartzite and eight samples of associated marbles from the Bergell Alps have been analyzed with time-of-flight neutron diffraction and EBSD. The results show a clear distinction of texture types for quartzites transformed from Triassic sandstones and quartz layers in gneiss. Textures of Triassic quartzites are overall weak and display a maximum of c-axes perpendicular to the foliation or a crossed girdle perpendicular to the lineation. Pole figures for positive rhombs {10 1 ¯ 1} show a maximum perpendicular to the foliation and negative rhombs {01 1 ¯ 1} generally display a minimum. Based on polycrystal plasticity models this texture type can be attributed to a combination of basal and rhombohedral slip. Asymmetry of the distributions is attributed to simple shear and local strain heterogeneities. The relatively weak texture is partially caused by muscovite limiting dislocation motion and grain growth, as well as adjacent layers of marble that accommodate significant strain. Most quartz layers in gneiss, including mylonites, display a texture with a-axes parallel to the lineation and a c-axis maximum in the intermediate fabric direction. This texture type can be attributed to dominant prismatic slip. Many samples are recrystallized and recrystallization appears to strengthen the deformation texture. The study shows good agreement of neutron diffraction and EBSD. Neutron diffraction data average over larger volumes and maximum pole densities are generally lower and more representative for the bulk material. With EBSD the microstructure and mechanical twinning can be quantified.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1974

Long-term variations of the solar wind proton parameters

Interplanetary plasma data taken near 1 AU by a variety of spacecraft (Imp 1, Vela 2-4, Explorer 33-35, and Heos 1) from 1963 to 1971 are used to study the long-term variations of the solar wind proton properties. An intercalibration among the different experiments is performed in order to obtain a coherent set of data. The most interesting result is a 40% reduction of the proton density between the minimum and the maximum of the solar activity cycle. The observed density variation occurs throughout the velocity range; however, a limited sample of data could suggest that at very low velocities (below 300 km/sec) the density is independent of the solar activity. The proton bulk velocity is remarkably constant during the period considered; small increases of the average speed occurring in 1968 and 1971 cannot be attributed to the solar cycle. No clear trend is exhibited by the proton temperature; differences among the various experiments probably have an instrumental origin.

Diodato, L.↗
NASA NTRS1979

A theory of local and global processes which affect solar wind electrons. 2: Experimental support

The microscopic characteristics of the Coulomb cross section show that there are three natural subpopulations for plasma electrons: the subthermals with local kinetic energy E kT sub c; the transthermals with kT sub c E 7 kT sub c and the extrathermals E 7 kT sub c. Data from three experimental groups on three different spacecraft in the interplanetary medium over a radial range are presented to support the five interrelations projected between solar wind electron properties and changes in the interplanetary medium: (1) subthermals respond primarily to local changes (compression and rarefactions) in stream dynamics; (2) the extrathermal fraction of the ambient electron density should be anti-correlated with the asymptotic bulk speed; (3) the extrathermal "temperature" should be anti-correlated with the local wind speed at 1 AU; (4) the heat flux carried by electrons should be anti-correlated with the local bulk speed; and (5) the extrathermal differential 'temperature' should be nearly independent of radius within 1 AU.

Scudder, J. D.↗
NASA NTRS1981

Solar wind helium and hydrogen structure near the heliospheric current sheet - A signal of coronal streamers at 1 AU

Solar wind flow properties associated with very low helium to hydrogen abundance ratios have been observed with Los Alamos instruments on IMP 6, 7, and 8 during 1971-1978. A characteristic pattern has been discovered consisting of correlated interplanetary field reversals, high plasma density, low and nearly identical H(+) and He(2+) bulk velocities, low H(+) and He(2+) kinetic temperatures, and minima in their ratios. Because coronal streamers straddle the current sheet close to the sun, the pattern discovered is the 'signal' of a coronal streamer at 1 AU. A superposed epoch analysis of 74 well-defined sector boundary crossings provides verification of the above correlation featuring a pronounced minimum in the helium to hydrogen abundance ratio at the sector boundary passage.

Borrini, G.↗