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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Morphological evolution of seeded self-limiting quantum dots on patterned substrates

We present experimental data and a comprehensive theoretical model for the self-limiting growth during metalorganic vaporphase epitaxy of Al{sub x}Ga{sub 1−x}As within tetrahedral recesses etched in GaAs(111)B substrates. A self-limiting profile develops during growth, accompanied by Ga segregation, and leads to the formation of quantum dots and vertical quantum wires along the base and central axis of the recesses, respectively. A theoretical model based on reaction-diffusion equations for the precursor kinetics, adatom diffusion and incorporation, on each crystallographic facet composing the template, is formulated: our theory explains, and reproduces with good agreement, all the experimental trends of the self-limiting profile and alloy segregation dependence on material composition and growth temperature. These results represent a promising route toward a reproducible on-demand design of seeded lowdimensional nanostructures grown on any patterned surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Positron emission tracking of individual particles in particle-laden rimming flow

The motion of a single tracer particle in particle-laden rimming flows is investigated experimentally by means of Positron Emission Particle Tracking (PEPT). Semi-dilute suspensions, with a volume fraction of 8% of heavy particles are considered. The trajectory of the tracer particle is monitored for several thousand cylinder revolutions and related to the optically recorded drift of the large-scale granular segregation bands developing in the cylinder. Results of the data analysis provide first insights into the relation between behaviour of individual particles and the spatiotemporal dynamics displayed by the macroscopic particle-segregation patterns.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

In-operando hard X-ray photoelectron spectroscopy study on the impact of current compliance and switching cycles on oxygen and carbon defects in resistive switching Ti/HfO{sub 2}/TiN cells

In this study, direct experimental materials science evidence of the important theoretical prediction for resistive random access memory (RRAM) technologies that a critical amount of oxygen vacancies is needed to establish stable resistive switching in metal-oxide-metal samples is presented. In detail, a novel in-operando hard X-ray photoelectron spectroscopy technique is applied to non-destructively investigates the influence of the current compliance and direct current voltage sweep cycles on the Ti/HfO{sub 2} interface chemistry and physics of resistive switching Ti/HfO{sub 2}/TiN cells. These studies indeed confirm that current compliance is a critical parameter to control the amount of oxygen vacancies in the conducting filaments in the oxide layer during the RRAM cell operation to achieve stable switching. Furthermore, clear carbon segregation towards the Ti/HfO{sub 2} interface under electrical stress is visible. Since carbon impurities impact the oxygen vacancy defect population under resistive switching, this dynamic carbon segregation to the Ti/HfO{sub 2} interface is suspected to negatively influence RRAM device endurance. Therefore, these results indicate that the RRAM materials engineering needs to include all impurities in the dielectric layer in order to achieve reliable device performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Magnetic property of transition metal-Si atomic line on silicon Σ3 grain boundary: A theoretical study

Using first-principles calculations within density functional theory, we investigate the electronic and magnetic properties of different 3d transition metal-Si atomic lines on silicon Σ3 (112) grain boundary, which can be formed through grain boundary segregation. We find that (i) Fe atoms occupy the substitutional sites at the grain boundary and form an Fe-Si atomic line, but the interaction between the Fe atoms is antiferromagnetic. (ii) The ferromagnetic stability increases with the atomic number of the transition metals and Co-Si atomic line is more stable in the ferromagnetic phase and shows a semimetallic behavior. We suggest that this special TM-Si atomic line formed by thermodynamically favorable transition metal segregation on Si grain boundary could be used in design of spin-dependent quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Atom-probe tomographic study of interfaces of Cu{sub 2}ZnSnS{sub 4} photovoltaic cells

The heterophase interfaces between the CdS buffer layer and the Cu{sub 2}ZnSnS{sub 4} (CZTS) absorption layers are one of the main factors affecting photovoltaic performance of CZTS cells. We have studied the compositional distributions at heterophase interfaces in CZTS cells using three-dimensional atom-probe tomography. The results demonstrate: (a) diffusion of Cd into the CZTS layer; (b) segregation of Zn at the CdS/CZTS interface; and (c) a change of oxygen and hydrogen concentrations in the CdS layer depending on the heat treatment. Annealing at 573 K after deposition of CdS improves the photovoltaic properties of CZTS cells probably because of the formation of a heterophase epitaxial junction at the CdS/CZTS interface. Conversely, segregation of Zn at the CdS/CZTS interface after annealing at a higher temperature deteriorates the photovoltaic properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Research Update: Spatially resolved mapping of electronic structure on atomic level by multivariate statistical analysis

Atomic level spatial variability of electronic structure in Fe-based superconductor FeTe0.55Se0.45 (Tc = 15 K) is explored using current-imaging tunneling-spectroscopy. Multivariate statistical analysis of the data differentiates regions of dissimilar electronic behavior that can be identified with the segregation of chalcogen atoms, as well as boundaries between terminations and near neighbor interactions. Subsequent clustering analysis allows identification of the spatial localization of these dissimilar regions. Similar statistical analysis of modeled calculated density of states of chemically inhomogeneous FeTe1 x Sex structures further confirms that the two types of chalcogens, i.e., Te and Se, can be identified by their electronic signature and differentiated by their local chemical environment. This approach allows detailed chemical discrimination of the scanning tunneling microscopy data including separation of atomic identities, proximity, and local configuration effects and can be universally applicable to chemically and electronically inhomogeneous surfaces.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Orientation dependences of atomic structures in chemically heterogeneous Cu{sub 50}Ta{sub 50}/Ta glass-crystal interfaces

Molecular dynamics simulations based on an angular-dependent potential were performed to examine the structural properties of chemically heterogeneous interfaces between amorphous Cu{sub 50}Ta{sub 50} and crystalline Ta. Several phenomena, namely, layering, crystallization, intermixing, and composition segregation, were observed in the Cu{sub 50}Ta{sub 50} region adjacent to the Ta layers. These interfacial behaviors are found to depend on the orientation of the underlying Ta substrate: Layering induced by Ta(110) extends the farthest into Cu{sub 50}Ta{sub 50}, crystallization in the Cu{sub 50}Ta{sub 50} region is most significant for interface against Ta(100), while inter-diffusion is most pronounced for Ta(111). It turns out that the induced layering behavior is dominated by the interlayer distances of the underlying Ta layers, while the degree of inter-diffusion is governed by the openness of the Ta crystalline layers. In addition, composition segregations are observed in all interface models, corresponding to the immiscible nature of the Cu-Ta system. Furthermore, Voronoi polyhedra 〈0,5,2,6〉 and 〈0,4,4,6〉 are found to be abundant in the vicinity of the interfaces for all models, whose presence is believed to facilitate the structural transition between amorphous and body centered cubic.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Relaxation processes in a lower disorder order transition diblock copolymer

The dynamics of lower disorder-order temperature diblock copolymer leading to phase separation has been observed by X ray photon correlation spectroscopy. Two different modes have been characterized. A non-diffusive mode appears at temperatures below the disorder to order transition, which can be associated to compositional fluctuations, that becomes slower as the interaction parameter increases, in a similar way to the one observed for diblock copolymers exhibiting phase separation upon cooling. At temperatures above the disorder to order transition T{sub ODT}, the dynamics becomes diffusive, indicating that after phase separation in Lower Disorder-Order Transition (LDOT) diblock copolymers, the diffusion of chain segments across the interface is the governing dynamics. As the segregation is stronger, the diffusive process becomes slower. Both observed modes have been predicted by the theory describing upper order-disorder transition systems, assuming incompressibility. However, the present results indicate that the existence of these two modes is more universal as they are present also in compressible diblock copolymers exhibiting a lower disorder-order transition. No such a theory describing the dynamics in LDOT block copolymers is available, and these experimental results may offer some hints to understanding the dynamics in these systems. The dynamics has also been studied in the ordered state, and for the present system, the non-diffusive mode disappears and only a diffusive mode is observed. This mode is related to the transport of segment in the interphase, due to the weak segregation on this system.

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

Impact of Mg content on native point defects in Mg{sub x}Zn{sub 1−x}O (0 ≤ x ≤ 0.56)

We used depth-resolved cathodoluminescence spectroscopy and surface photovoltage spectroscopy to measure the densities, energy levels, and spatial distributions of zinc/magnesium cation and oxygen vacancies in isostructural, single-phase, non-polar Mg{sub x}Zn{sub 1−x}O alloys over a wide (0 ≤ x ≤ 0.56) range. Within this wide range, both defect types exhibit strong Mg content-dependent surface segregation and pronounced bulk density minima corresponding to unit cell volume minima, which can inhibit defect formation due to electrostatic repulsion. Mg in ZnO significantly reduces native defect densities and their non-polar surface segregation, both major factors in carrier transport and doping of these oxide semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The effects of oxygen pressure on disordering and magneto-transport properties of Ba{sub 2}FeMoO{sub 6} thin films grown via pulsed laser deposition

Epitaxial Ba{sub 2}FeMoO{sub 6} thin films were grown via pulsed laser deposition under low oxygen pressure and their structural, chemical, and magnetic properties were examined, focusing on the effects of oxygen pressure. The chemical disorder, off-stoichiometry in B site cations (Fe and Mo) increased with increasing oxygen pressure and thus magnetic properties were degraded. Interestingly, in contrast, negative magneto-resistance, which is the characteristics of this double perovskite material, was enhanced with increasing oxygen pressure. It is believed that phase segregation of highly disordered thin films is responsible for the increased magneto-resistance of thin films grown at high oxygen pressure. The anomalous Hall effect, which behaves hole-like, was also observed due to spin-polarized itinerant electrons under low magnetic field below 1 T and the ordinary electron-like Hall effect was dominant at higher magnetic fields.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effects of residual hydrogen in sputtering atmosphere on structures and properties of amorphous In-Ga-Zn-O thin films

We investigated the effects of residual hydrogen in sputtering atmosphere on subgap states and carrier transport in amorphous In-Ga-Zn-O (a-IGZO) using two sputtering systems with different base pressures of ∼10{sup −4} and 10{sup −7 }Pa (standard (STD) and ultrahigh vacuum (UHV) sputtering, respectively), which produce a-IGZO films with impurity hydrogen contents at the orders of 10{sup 20} and 10{sup 19 }cm{sup −3}, respectively. Several subgap states were observed by hard X-ray photoemission spectroscopy, i.e., peak-shape near-valence band maximum (near-VBM) states, shoulder-shape near-VBM states, peak-shape near-conduction band minimum (near-CBM) states, and step-wise near-CBM states. It was confirmed that the formation of these subgap states were affected strongly by the residual hydrogen (possibly H{sub 2}O). The step-wise near-CBM states were observed only in the STD films deposited without O{sub 2} gas flow and attributed to metallic In. Such step-wise near-CBM state was not detected in the other films including the UHV films even deposited without O{sub 2} flow, substantiating that the metallic In is segregated by the strong reduction effect of the hydrogen/H{sub 2}O. Similarly, the density of the near-VBM states was very high for the STD films deposited without O{sub 2}. These films had low film density and are consistent with a model that voids in the amorphous structure form a part of the near-VBM states. On the other hand, the UHV films had high film densities and much less near-VBM states, keeping the possibility that some of the near-VBM states, in particular, of the peak-shape ones, originate from –OH and weakly bonded oxygen. These results indicate that 2% of excess O{sub 2} flow is required for the STD sputtering to compensate the effects of the residual hydrogen/H{sub 2}O. The high-density near-VBM states and the metallic In segregation deteriorated the electron mobility to 0.4 cm{sup 2}/(V s)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Coarse-grained model of water diffusion and proton conductivity in hydrated polyelectrolyte membrane

Using dissipative particle dynamics (DPD), we simulate nanoscale segregation, water diffusion, and proton conductivity in hydrated sulfonated polystyrene (sPS). We employ a novel model [Lee et al. J. Chem. Theory Comput. 11(9), 4395-4403 (2015)] that incorporates protonation/deprotonation equilibria into DPD simulations. The polymer and water are modeled by coarse-grained beads interacting via short-range soft repulsion and smeared charge electrostatic potentials. The proton is introduced as a separate charged bead that forms dissociable Morse bonds with the base beads representing water and sulfonate anions. Morse bond formation and breakup artificially mimics the Grotthuss mechanism of proton hopping between the bases. The DPD model is parameterized by matching the proton mobility in bulk water, dissociation constant of benzenesulfonic acid, and liquid-liquid equilibrium of water-ethylbenzene solutions. The DPD simulations semi-quantitatively predict nanoscale segregation in the hydrated sPS into hydrophobic and hydrophilic subphases, water self-diffusion, and proton mobility. As the hydration level increases, the hydrophilic subphase exhibits a percolation transition from isolated water clusters to a 3D network. The analysis of hydrophilic subphase connectivity and water diffusion demonstrates the importance of the dynamic percolation effect of formation and breakup of temporary junctions between water clusters. The proposed DPD model qualitatively predicts the ratio of proton to water self-diffusion and its dependence on the hydration level that is in reasonable agreement with experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

In-situ gallium-doping for forming p{sup +} germanium-tin and application in germanium-tin p-i-n photodetector

The in-situ Ga doping technique was used to form heavily p-type doped germanium-tin (Ge{sub 1−x}Sn{sub x}) layers by molecular beam epitaxy, avoiding issues such as Sn precipitation and surface segregation at high annealing temperatures that are associated with the alternative implant and anneal approach. In this way, an electrically active Ga concentration of up to ∼3.2 × 10{sup 20 }cm{sup −3} can be realized for Ge{sub 1−x}Sn{sub x}. The impacts of varying the Ga concentration on the crystalline quality and the mobility of p-type Ge{sub 1−x}Sn{sub x} were investigated. High crystalline quality Ge{sub 0.915}Sn{sub 0.085} can be realized with an active Ga concentration of up to ∼1.2 × 10{sup 20 }cm{sup −3}. More than 98% of the Sn atoms are located on substitutional lattice sites, although the substitutionality of Sn in p-type Ge{sub 1−x}Sn{sub x} decreases with an increasing Ga concentration. When the Ga concentration introduced is higher than 3.2 × 10{sup 20 }cm{sup −3}, excess Ga atoms cannot be substitutionally incorporated, and segregation of Ga and Sn towards the surface during growth is observed. The in-situ Ga-doped Ge{sub 0.915}Sn{sub 0.085} epitaxy was integrated in a Ge{sub 0.915}Sn{sub 0.085}-on-Si p-i-n (PIN) photodiode fabrication process, and well-behaved Ge{sub 0.915}Sn{sub 0.085}/Si PIN junction characteristics were obtained. A large forward-bias current to reverse bias current ratio of 6 × 10{sup 4} and a low reverse current (dark current) of 0.24 μA were achieved at V{sub bias} = −1 V.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Magnetic properties of low-moment ferrimagnetic Heusler Cr 2 CoGa thin films grown by molecular beam epitaxy

Recently, theorists have predicted many materials with a low magnetic moment and large spin-polarization for spintronic applications. These compounds are predicted to form in the inverse Heusler structure; however, many of these compounds have been found to phase segregate. In this study, ordered Cr 2 CoGa thin films were synthesized without phase segregation using molecular beam epitaxy. The present as-grown films exhibit a low magnetic moment from antiferromagnetically coupled Cr and Co atoms as measured with superconducting quantum interface device magnetometry and soft X-ray magnetic circular dichroism. Electrical measurements demonstrated a thermally-activated semiconductor-like resistivity component with an activation energy of 87 meV. Finally, these results confirm spin gapless semiconducting behavior, which makes these thin films well positioned for future devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Characterization of the Praesepe star cluster by photometry and proper motions with 2MASS, PPMXL, and Pan-STARRS

Membership identification is the first step in determining the properties of a star cluster. Low-mass members in particular could be used to trace the dynamical history, such as mass segregation, stellar evaporation, or tidal stripping, of a star cluster in its Galactic environment. We identified member candidates of the intermediate-age Praesepe cluster (M44) with stellar masses ∼0.11-2.4 M {sub ☉}, using Panoramic Survey Telescope And Rapid Response System and Two Micron All Sky Survey photometry, and PPMXL proper motions. Within a sky area of 3° radius, 1040 candidates are identified, of which 96 are new inclusions. Using the same set of selection criteria on field stars, an estimated false positive rate of 16% was determined, suggesting that 872 of the candidates are true members. This most complete and reliable membership list allows us to favor the BT-Settl model over other stellar models. The cluster shows a distinct binary track above the main sequence, with a binary frequency of 20%-40%, and a high occurrence rate of similar mass pairs. The mass function is consistent with that of the disk population but shows a deficit of members below 0.3 solar masses. A clear mass segregation is evidenced, with the lowest-mass members in our sample being evaporated from this disintegrating cluster.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THE VMC SURVEY. XVIII. RADIAL DEPENDENCE OF THE LOW-MASS, 0.55–0.82 M{sub ⊙} STELLAR MASS FUNCTION IN THE GALACTIC GLOBULAR CLUSTER 47 TUCANAE

We use near-infrared observations obtained as part of the Visible and Infrared Survey Telescope for Astronomy (VISTA) Survey of the Magellanic Clouds (VMC), as well as two complementary Hubble Space Telescope (HST) data sets, to study the luminosity and mass functions (MFs) as a function of clustercentric radius of the main-sequence stars in the Galactic globular cluster 47 Tucanae. The HST observations indicate a relative deficit in the numbers of faint stars in the central region of the cluster compared with its periphery, for 18.75 ≤ m{sub F606W} ≤ 20.9 mag (corresponding to a stellar mass range of 0.55 < m{sub *}/M{sub ⊙} < 0.73). The stellar number counts at 6.′7 from the cluster core show a deficit for 17.62 ≤ m{sub F606W} ≤ 19.7 mag (i.e., 0.65 < m{sub *}/M{sub ⊙} < 0.82), which is consistent with expectations from mass segregation. The VMC-based stellar MFs exhibit power-law shapes for masses in the range 0.55 < m{sub *}/M{sub ⊙} < 0.82. These power laws are characterized by an almost constant slope, α. The radial distribution of the power-law slopes α thus shows evidence of the importance of both mass segregation and tidal stripping, for both the first- and second-generation stars in 47 Tuc.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

THE SELF-SIMILARITY OF THE CIRCUMGALACTIC MEDIUM WITH GALAXY VIRIAL MASS: IMPLICATIONS FOR COLD-MODE ACCRETION

We apply halo abundance matching to obtain galaxy virial masses, M{sub h}, and radii, R{sub vir}, for 183 'isolated' galaxies from the 'Mg II Absorber-Galaxy Catalog'. All galaxies have spectroscopic redshifts (0.07 {<=} z {<=} 1.12) and their circumgalactic medium (CGM) is probed in Mg II absorption within projected galactocentric distances D {<=} 200 kpc. We examine the behavior of equivalent width, W{sub r} (2796), and covering fraction, f{sub c} , as a function of D, D/R{sub vir}, and M{sub h}. Bifurcating the sample at the median mass log M{sub h}/M{sub Sun} = 12, we find (1) systematic segregation of M{sub h} on the W{sub r} (2796)-D plane (4.0{sigma}); high-mass halos are found at higher D with larger W{sub r} (2796) compared to low-mass halos. On the W{sub r} (2796)-D/R{sub vir} plane, mass segregation vanishes and we find W{sub r} (2796){proportional_to}(D/R{sub vir}){sup -2} (8.9{sigma}). (2) High-mass halos have larger f{sub c} at a given D, whereas f{sub c} is independent of M{sub h} at all D/R{sub vir}. (3) f{sub c} is constant with M{sub h} over the range 10.7 {<=} log M{sub h}/M{sub Sun} {<=} 13.9 within a given D or D/R{sub vir}. The combined results suggest the Mg II absorbing CGM is self-similar with halo mass, even above log M{sub h}/M{sub Sun} {approx_equal} 12, where cold mode accretion is predicted to be quenched. If theory is correct, either outflows or sub-halos must contribute to absorption in high-mass halos such that low- and high-mass halos are observationally indistinguishable using Mg II absorption strength once impact parameter is scaled by halo mass. Alternatively, the data may indicate predictions of a universal shut down of cold-mode accretion in high-mass halos may require revision.

79 ASTRONOMY AND ASTROPHYSICS↗