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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 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Selective atomic sieving across metal/oxide interface for super-oxidation resistance

Abstract Surface passivation, a desirable natural consequence during initial oxidation of alloys, is the foundation for functioning of corrosion and oxidation resistant alloys ranging from industrial stainless steel to kitchen utensils. This initial oxidation has been long perceived to vary with crystal facet, however, the underlying mechanism remains elusive. Here, using in situ environmental transmission electron microscopy, we gain atomic details on crystal facet dependent initial oxidation behavior in a model Ni-5Cr alloy. We find the (001) surface shows higher initial oxidation resistance as compared to the (111) surface. We reveal the crystal facet dependent oxidation is related to an interfacial atomic sieving effect, wherein the oxide/metal interface selectively promotes diffusion of certain atomic species. Density functional theory calculations rationalize the oxygen diffusion across Ni(111)/NiO(111) interface, as contrasted with Ni(001)/NiO(111), is enhanced. We unveil that crystal facet with initial fast oxidation rate could conversely switch to a slow steady state oxidation.

(S)TEM, oxidizing metals↗
DOE OSTI2023

Cdk5 mediates rotational force-induced brain injury

Abstract Millions of traumatic brain injuries (TBIs) occur annually. TBIs commonly result from falls, traffic accidents, and sports-related injuries, all of which involve rotational acceleration/deceleration of the brain. During these injuries, the brain endures a multitude of primary insults including compression of brain tissue, damaged vasculature, and diffuse axonal injury. All of these deleterious effects can contribute to secondary brain ischemia, cellular death, and neuroinflammation that progress for weeks, months, and lifetime after injury. While the linear effects of head trauma have been extensively modeled, less is known about how rotational injuries mediate neuronal damage following injury. Here, we developed a new model of repetitive rotational head trauma in rodents and demonstrated acute and prolonged pathological, behavioral, and electrophysiological effects of rotational TBI (rTBI). We identify aberrant Cyclin-dependent kinase 5 (Cdk5) activity as a principal mediator of rTBI. We utilized Cdk5-enriched phosphoproteomics to uncover potential downstream mediators of rTBI and show pharmacological inhibition of Cdk5 reduces the cognitive and pathological consequences of injury. These studies contribute meaningfully to our understanding of the mechanisms of rTBI and how they may be effectively treated.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Spontaneous and strong multi-layer graphene n-doping on soda-lime glass and its application in graphene-semiconductor junctions

Scalable and low-cost doping of graphene could improve technologies in a wide range of fields such as microelectronics, optoelectronics, and energy storage. While achieving strong p-doping is relatively straightforward, non-electrostatic approaches to n-dope graphene, such as chemical doping, have yielded electron densities of 9.5 × 10 12 e/cm 2 or below. Furthermore, chemical doping is susceptible to degradation and can adversely affect intrinsic graphene’s properties. Here we demonstrate strong (1.33 × 10 13 e/cm 2 ), robust, and spontaneous graphene n-doping on a soda-lime-glass substrate via surface-transfer doping from Na without any external chemical, high-temperature, or vacuum processes. Remarkably, the n-doping reaches 2.11 × 10 13 e/cm 2 when graphene is transferred onto a p-type copper indium gallium diselenide (CIGS) semiconductor that itself has been deposited onto soda-lime-glass, via surface-transfer doping from Na atoms that diffuse to the CIGS surface. Using this effect, we demonstrate an n-graphene/p-semiconductor Schottky junction with ideality factor of 1.21 and strong photo-response. As a result, the ability to achieve strong and persistent graphene n-doping on low-cost, industry-standard materials paves the way toward an entirely new class of graphene-based devices such as photodetectors, photovoltaics, sensors, batteries, and supercapacitors.

14 SOLAR ENERGY↗
DOE OSTI2015

Micro-/mesoporous carbons for controlled release of antipyrine and indomethacin

Here, we have demonstrated the potential of meso- and microporous carbons in controlled release applications and targeted oral drug delivery. We have employed two mesoporous and two microporous carbons for the sustained release of one water-soluble drug (antipyrine) and one water-insoluble drug (indomethacin), using these as models to examine the controlled release characteristics. The micro-/mesoporous carbons were characterized as having a BET surface area of 372–2251 m 2 g –1 and pore volume 0.63–1.03 cm 3 g –1 . The toxicity studies with E. coli bacterial cells did not reveal significant toxicity, which is in accordance with our previous studies on human cells with similar materials. Mucin adsorption tests with type III pork mucin demonstrated 20–30% mucin adsorption by the carbon samples and higher mucin adsorption could be attributed to higher surface area and more oxygen functionalities. Antipyrine and indomethacin loading was 6–78% in these micro-/mesoporous carbons. The signatures in thermogravimetric studies revealed the presence of drug molecules within the porous moieties of the carbon. The partial shifting of the decomposition peak of the drug adsorbed within the carbon pores was caused by the confinement of drug molecules within the narrow pore space of the carbon. The release profiles of both drugs were examined in simulated gastric fluid (pH = 1.2) and in three other release media with respective pH values of 4.5, 6.8 and 7.4, along with varying residence times to simulate the physiological conditions of the stomach, duodenum, small intestine and colon, respectively. All the release profiles manifested diffusion controlled sustained release that corroborates the effective role of micro-/mesoporous carbons as potential drug carriers.

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

Soft-spring wall based non-periodic boundary conditions for non-equilibrium molecular dynamics of dense fluids

Non-equilibrium molecular dynamics (MD) simulations require imposition of non-periodic boundary conditions (NPBCs) that seamlessly account for the effect of the truncated bulk region on the simulated MD region. Standard implementation of specular boundary conditions in such simulations results in spurious density and force fluctuations near the domain boundary and is therefore inappropriate for coupled atomistic-continuum calculations. In this work, we present a novel NPBC model that relies on boundary atoms attached to a simple cubic lattice with soft springs to account for interactions from particles which would have been present in an untruncated full domain treatment. We show that the proposed model suppresses the unphysical fluctuations in the density to less than 1% of the mean while simultaneously eliminating spurious oscillations in both mean and boundary forces. The model allows for an effective coupling of atomistic and continuum solvers as demonstrated through multiscale simulation of boundary driven singular flow in a cavity. The geometric flexibility of the model enables straightforward extension to nonplanar complex domains without any adverse effects on dynamic properties such as the diffusion coefficient.

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

Atom probe tomography study of internal interfaces in Cu{sub 2}ZnSnSe{sub 4} thin-films

We report on atom probe tomography studies of the composition at internal interfaces in Cu{sub 2}ZnSnSe{sub 4} thin-films. For Cu{sub 2}ZnSnSe{sub 4} precursors, which are deposited at 320 °C under Zn-rich conditions, grain boundaries are found to be enriched with Cu irrespective of whether Cu-poor or Cu-rich growth conditions are chosen. Cu{sub 2}ZnSnSe{sub 4} grains are found to be Cu-poor and excess Cu atoms are found to be accumulated at grain boundaries. In addition, nanometer-sized ZnSe grains are detected at or near grain boundaries. The compositions at grain boundaries show different trends after annealing at 500 °C. Grain boundaries in the annealed absorber films, which are free of impurities, are Cu-, Sn-, and Se-depleted and Zn-enriched. This is attributed to dissolution of ZnSe at the Cu-enriched grain boundaries during annealing. Furthermore, some of the grain boundaries of the absorbers are enriched with Na and K atoms, stemming from the soda-lime glass substrate. Such grain boundaries show no or only small changes in composition of the matrix elements. Na and K impurities are also partly segregated at some of the Cu{sub 2}ZnSnSe{sub 4}/ZnSe interfaces in the absorber, whereas for the precursors, only Na was detected at such phase boundaries possibly due to a higher diffusivity of Na compared to K. Possible effects of the detected compositional fluctuations on cell performance are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Extended two-temperature model for ultrafast thermal response of band gap materials upon impulsive optical excitation

Thermal modeling and numerical simulations have been performed to describe the ultrafast thermal response of band gap materials upon optical excitation. A model was established by extending the conventional two-temperature model that is adequate for metals, but not for semiconductors. It considers the time- and space-dependent density of electrons photoexcited to the conduction band and accordingly allows a more accurate description of the transient thermal equilibration between the hot electrons and lattice. Ultrafast thermal behaviors of bismuth, as a model system, were demonstrated using the extended two-temperature model with a view to elucidating the thermal effects of excitation laser pulse fluence, electron diffusivity, electron-hole recombination kinetics, and electron-phonon interactions, focusing on high-density excitation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Defect-mediated diffusion of implanted Mg in GaN: Suppressing dopant redistribution by sequential thermal and microwave annealing

The diffusion behavior of Mg in Mg/N co-implanted GaN is investigated in response to a set of annealing conditions and methodologies, namely, 1000 °C/30 min thermal anneal, by high-temperature pulsed gyrotron microwave annealing at 1420 or 1500 °C, or by thermal and microwave annealing, sequentially. After 1000 °C annealing, the diffusion of Mg in GaN is found to be negligible, as measured by secondary ion mass spectrometry. Annealing by gyrotron microwave annealing alone induces the diffusion of Mg at a rate on the order of 10 −12 cm 2 /s. However, the use of a thermal anneal before microwave gyrotron annealing reduces this rate by an order of magnitude to 10 −13 cm 2 /s. We find that a model that considers Mg diffusion from an inhomogeneous medium that contains a defect-rich implanted region near-surface to a relatively pristine region below the implant range better explains the observed diffusion behavior than a conventional model that assumes a homogeneous medium. By analyzing the diffusion behavior using the Boltzmann–Matano method, we present a discussion of reduction in [V Ga ] by thermal annealing at 1000 °C, leading to a suppressed diffusion coefficient during subsequent high-temperature annealing relative to diffusion after 1420/1500 °C annealing alone. This effect holds potential for improvement in the precision of selectively doped regions for future applications based on the (Al)GaN material system. An improved field profile control in real devices can increase the breakdown and current-handling capabilities in power electronic applications.

Meyers, V.↗
DOE OSTI2012

TWO-DIMENSIONAL RADIATIVE MAGNETOHYDRODYNAMIC SIMULATIONS OF THE IMPORTANCE OF PARTIAL IONIZATION IN THE CHROMOSPHERE

The bulk of the solar chromosphere is weakly ionized and interactions between ionized particles and neutral particles likely have significant consequences for the thermodynamics of the chromospheric plasma. We investigate the importance of introducing neutral particles into the MHD equations using numerical 2.5D radiative MHD simulations obtained with the Bifrost code. The models span the solar atmosphere from the upper layers of the convection zone to the low corona, and solve the full MHD equations with non-gray and non-LTE radiative transfer, and thermal conduction along the magnetic field. The effects of partial ionization are implemented using the generalized Ohm's law, i.e., we consider the effects of the Hall term and ambipolar diffusion in the induction equation. The approximations required in going from three fluids to the generalized Ohm's law are tested in our simulations. The Ohmic diffusion, Hall term, and ambipolar diffusion show strong variations in the chromosphere. These strong variations of the various magnetic diffusivities are absent or significantly underestimated when, as has been common for these types of studies, using the semi-empirical VAL-C model as a basis for estimates. In addition, we find that differences in estimating the magnitude of ambipolar diffusion arise depending on which method is used to calculate the ion-neutral collision frequency. These differences cause uncertainties in the different magnetic diffusivity terms. In the chromosphere, we find that the ambipolar diffusion is of the same order of magnitude or even larger than the numerical diffusion used to stabilize our code. As a consequence, ambipolar diffusion produces a strong impact on the modeled atmosphere. Perhaps more importantly, it suggests that at least in the chromospheric domain, self-consistent simulations of the solar atmosphere driven by magnetoconvection can accurately describe the impact of the dominant form of resistivity, i.e., ambipolar diffusion. This suggests that such simulations may be more realistic in their approach to the lower solar atmosphere (which directly drives the coronal volume) than previously assumed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

ANOMALOUS ANISOTROPIC CROSS-CORRELATIONS BETWEEN WMAP CMB MAPS AND SDSS GALAXY DISTRIBUTION AND IMPLICATIONS ON THE DARK FLOW SCENARIO

We search for the dark flow induced diffuse kinetic Sunyaev-Zel'dovich (kSZ) effect through CMB-galaxy cross-correlation. Such angular correlation is anisotropic, with a unique cos ({theta}{sub DF}) angular dependence, and hence can be distinguished from other components. Here, {theta}{sub DF} is the angle between the opposite dark flow direction and the direction of the sky where the correlation is measured. We analyze the KIAS-VAGC galaxy catalog of SDSS-DR7 and the WMAP seven-year temperature maps, applying an unbiased optimal weighting scheme to eliminate any statistically isotropic components and to enhance the dark flow detection signal. Non-zero weighted cross-correlations are detected at 3.5 {sigma} for the redshift bin z < 0.1 and at 3 {sigma} for the bin 0.1 < z < 0.2, implying the existence of statistically anisotropic components in CMB. However, further analysis does not support the dark flow explanation. The observed directional dependence deviates from the {proportional_to}cos {theta}{sub DF} relation expected, and hence cannot be explained by the presence of a single dark flow, and if the observed cross-correlation is generated by the dark flow induced kSZ effect, the velocity would be too high ({approx}> 6000 km s{sup -1}). We report this work as the first attempt to search for dark flow through weighted CMB-galaxy cross-correlation and to draw the attention on the sources of the detected anomalous CMB-galaxy cross-correlation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

WIND-DRIVEN ACCRETION IN PROTOPLANETARY DISKS. I. SUPPRESSION OF THE MAGNETOROTATIONAL INSTABILITY AND LAUNCHING OF THE MAGNETOCENTRIFUGAL WIND

We perform local, vertically stratified shearing-box MHD simulations of protoplanetary disks (PPDs) at a fiducial radius of 1 AU that take into account the effects of both Ohmic resistivity and ambipolar diffusion (AD). The magnetic diffusion coefficients are evaluated self-consistently from a look-up table based on equilibrium chemistry. We first show that the inclusion of AD dramatically changes the conventional picture of layered accretion. Without net vertical magnetic field, the system evolves into a toroidal field dominated configuration with extremely weak turbulence in the far-UV ionization layer that is far too inefficient to drive rapid accretion. In the presence of a weak net vertical field (plasma {beta} {approx} 10{sup 5} at midplane), we find that the magnetorotational instability (MRI) is completely suppressed, resulting in a fully laminar flow throughout the vertical extent of the disk. A strong magnetocentrifugal wind is launched that efficiently carries away disk angular momentum and easily accounts for the observed accretion rate in PPDs. Moreover, under a physical disk wind geometry, all the accretion flow proceeds through a strong current layer with a thickness of {approx}0.3H that is offset from disk midplane with radial velocity of up to 0.4 times the sound speed. Both Ohmic resistivity and AD are essential for the suppression of the MRI and wind launching. The efficiency of wind transport increases with increasing net vertical magnetic flux and the penetration depth of the FUV ionization. Our laminar wind solution has important implications on planet formation and global evolution of PPDs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

The role of the magnetorotational instability in the sun

We calculate growth rates for nonaxisymmetric instabilities including the magnetorotational instability (MRI) throughout the Sun. We first derive a dispersion relation for nonaxisymmetric instability including the effects of shear, convective buoyancy, and three diffusivities (thermal conductivity, resistivity, and viscosity). We then use a solar model evolved with the stellar evolution code MESA and angular velocity profiles determined by Global Oscillations Network Group helioseismology to determine the unstable modes present at each location in the Sun and the associated growth rates. The overall instability has unstable modes throughout the convection zone and also slightly below it at middle and high latitudes. It contains three classes of modes: large-scale hydrodynamic convective modes, large-scale hydrodynamic shear modes, and small-scale magnetohydrodynamic shear modes, which may be properly called MRI modes. While large-scale convective modes are the most rapidly growing modes in most of the convective zone, MRI modes are important in both stably stratified and convectively unstable locations near the tachocline at colatitudes θ < 53°. Nonaxisymmetric MRI modes grow faster than the corresponding axisymmetric modes; for some poloidal magnetic fields, the nonaxisymmetric MRI growth rates are similar to the angular rotation frequency Ω, while axisymmetric modes are stabilized. We briefly discuss the saturation of the field produced by MRI modes, finding that the implied field at the base of the convective zone in the Sun is comparable to that derived based on dynamos active in the tachocline and that the saturation of field resulting from the MRI may be of importance even in the upper convection zone.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Heterojunctions of model CdTe/CdSe mixtures

We report on the strain behavior of compound mixtures of model group II-VI semiconductors. We use the Stillinger-Weber Hamiltonian that we recently introduced, specifically developed to model binary mixtures of group II-VI compounds such as CdTe and CdSe. We also employ molecular dynamics simulations to examine the behavior of thin sheets of material, bilayers of CdTe and CdSe. The lattice mismatch between the two compounds leads to a strong bending of the entire sheet, with about a 0.5 to 1° deflection between neighboring planes. To further analyze bilayer bending, we introduce a simple one-dimensional model and use energy minimization to find the angle of deflection. The analysis is equivalent to a least-squares straight line fit. We consider the effects of bilayers which are asymmetric with respect to the thickness of the CdTe and CdSe parts. We thus learn that the bending can be subdivided into four kinds depending on the compressive/tensile nature of each outer plane of the sheet. We use this approach to directly compare our findings with experimental results on the bending of CdTe/CdSe rods. To reduce the effects of the lattice mismatch we explore diffuse interfaces, where we mix (i.e. alloy) Te and Se, and estimate the strain response.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Using the standard solar model to constrain solar composition and nuclear reaction 𝑆 factors

While standard solar model (SSM) predictions depend on approximately 20 input parameters, SSM neutrino flux predictions are strongly correlated with a single model output parameter, the core temperature 𝑇 𝑐 . Consequently, one can extract physics from solar neutrino flux measurements while minimizing the consequences of SSM uncertainties, by studying flux ratios with appropriate power-law weightings tuned to cancel this 𝑇 𝑐 dependence. Here, we reexamine an idea for constraining the primordial C + N content of the solar core from a ratio of CN-cycle 15 O to pp-chain 8 B neutrino fluxes, showing that non-nuclear SSM uncertainties in the ratio are small and effectively governed by a single parameter, the diffusion coefficient. We point out that measurements of both CN-I cycle neutrino branches— 15 O and 13 N 𝛽-decay—could, in principle, lead to separate determinations of the core C and N abundances, due to out-of-equilibrium CN-cycle burning in the cooler outer layers of the solar core. Lastly, we show that the strategy of constructing “minimum uncertainty” neutrino flux ratios can also test other properties of the SSM. In particular, we demonstrate that a weighted ratio of 7 Be and 8 B fluxes constrains a product of S-factors to the same precision currently possible with laboratory data.

Serenelli, Aldo↗
DOE OSTI2015

Ion Thermal Decoupling and Species Separation in Shock-Driven Implosions

Anomalous reduction of the fusion yields by 50% and anomalous scaling of the burn-averaged ion temperatures with the ion-species fraction has been observed for the first time in DHe 3 -filled shock-driven inertial confinement fusion implosions. Two ion kinetic mechanisms are used to explain the anomalous observations: thermal decoupling of the D and He 3 populations and diffusive species separation. The observed insensitivity of ion temperature to a varying deuterium fraction is shown to be a signature of ion thermal decoupling in shock-heated plasmas. The burn-averaged deuterium fraction calculated from the experimental data demonstrates a reduction in the average core deuterium density, as predicted by simulations that use a diffusion model. Accounting for each of these effects in simulations reproduces the observed yield trends.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for single-crystal time-of-flight neutron diffraction

Evidence is mounting that potentially exploitable properties of technologically and chemically interesting crystalline materials are often attributable to local structure effects, which can be observed as modulated diffuse scattering (mDS) next to Bragg diffraction (BD). BD forms a regular sparse grid of intense discrete points in reciprocal space. Traditionally, the intensity of each Bragg peak is extracted by integration of each individual reflection first, followed by application of the required corrections. In contrast, mDS is weak and covers expansive volumes of reciprocal space close to, or between, Bragg reflections. For a representative measurement of the diffuse scattering, multiple sample orientations are generally required, where many points in reciprocal space are measured multiple times and the resulting data are combined. The common post-integration data reduction method is not optimal with regard to counting statistics. A general and inclusive data processing method is needed. In this contribution, a comprehensive data analysis approach is introduced to correct and merge the full volume of scattering data in a single step, while correctly accounting for the statistical weight of the individual measurements. Development of this new approach required the exploration of a data treatment and correction protocol that includes the entire collected reciprocal space volume, using neutron time-of-flight or wavelength-resolved data collected at TOPAZ at the Spallation Neutron Source at Oak Ridge National Laboratory.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Development of APCVD BSG and POCl 3 Codiffusion Process for Double-Side TOPCon Solar Cell Precursor Fabrication

This paper presents a commercially viable process for fabricating a high-quality double-side tunnel oxide passivating contact (DS-TOPCon) cell precursor using APCVD-deposited boron silicate glass and ex-situ POCl 3 diffusion in a single high-temperature step, eliminating the need for additional masking and diffusion processes. A two-tier temperature profile was developed, involving a pre-annealing at above 900°C in nitrogen (N2) ambient followed by POCl 3 diffusion at 840°C. We investigated the effect of varying pre-annealing temperatures, ranging from 875°C to 950°C, on the passivation quality and metal-Si contact properties of both n-TOPCon and p-TOPCon layers. The resultant DS-TOPCon cell precursor after silicon nitride (SiNX) passivation exhibited an excellent iV OC of close to 730 mV. In addition, a rapid asymmetric poly-Si thinning technique, developed in this work, enabled adjustment of the front n + poly-Si thickness while maintaining the rear p + poly-Si thickness. Two types of DS-TOPCon cell architectures can be fabricated: i) full-area thin (≈40nm) n-TOPCon layer on the front and ii) selective-area thick (≈200nm) n-TOPCon fingers underneath the metal grid. Device simulations suggest that full-area DS-TOPCon cell with 40 nm n + poly-Si and selective-area DS-TOPCon cell with 200 nm n + poly fingers on the front, fabricated from our current DS-TOPCon cell precursor, can achieve cell efficiencies of 22.1 and 23.5%, respectively. Detailed power loss analysis and device simulation reveal that further improvements in material and device parameters have potential to push the cell efficiencies of DS-TOPCon cell structure beyond 25%, making it a promising alternative to fabricate a high-efficiency next-generation solar cells at low cost.

14 SOLAR ENERGY↗