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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 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Domain structures and magnetization reversal in Co/Pd and CoFeB/Pd multilayers

Domain structures and magnetization reversal of (Co/Pd) and (CoFeB/Pd) multilayers with 7 and 14 repeats were investigated. The Co-based multilayers show much larger coercivities, a better squareness, and a sharper magnetization switching than CoFeB-based multilayers. From magnetic force microscopy observations, both structures show strong reduction in domains size as the number of repeats increases but the magnetic domains for Co-based multilayers are more than one order of magnitude larger than for CoFeB-based multilayers. By imaging domains at different times, breaks in the (CoFeB/Pd) multilayer stripes were observed within only few hours, while no change could be seen for (Co/Pd) multilayers. Although CoFeB single layers are suitable for magnetoresistive devices due to their large spin polarization and low damping constants, their lamination with Pd suffers mainly from thermal instability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structural and thermal investigations of an amorphous GaSe{sub 9} alloy using EXAFS, cumulant expansion, and reverse Monte Carlo simulations

In this article, we investigated structural and thermal properties of an amorphous alloy of the Ga–Se system. The amorphous GaSe{sub 9} alloy was produced by mechanical alloying and it was studied using EXAFS spectroscopy and cumulant expansion method. We also made reverse Monte Carlo simulations using the total structure factor S(K) obtained from x-ray diffraction and the EXAFS χ(k) oscillations on Se and Ga K edges as input data. Several parameters, such as average coordination numbers and interatomic distances, structural and thermal disorders, asymmetry of the partial distribution functions g{sub ij}(r), and Einstein and Debye temperatures, were determined. The g{sub ij}{sup E}(r) functions were reconstructed from the cumulants C{sub 1}, C{sub 2}, and C{sub 3} obtained from the Einstein model, and they were compared to the g{sub ij}{sup RMC}(r) functions obtained from the simulations. The simulations also furnished the partial bond angle distribution functions Θ{sub ijℓ}(cosθ), which describe the angular distribution of bonds between first neighbors, and give information about the kind of structural units present in the alloy.

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

Magnetization reversal of a Nd-Cu-infiltrated Nd-Fe-B nanocrystalline magnet observed with small-angle neutron scattering

The magnetization reversal process of Nd-Fe-B nanocrystalline magnets infiltrated with Nd-Cu alloy was examined using small-angle neutron scattering (SANS). The magnetic-field dependence of SANS intensity revealed a qualitative difference between Nd-Cu-infiltrated samples and as-deformed samples. Insufficient magnetic isolation along the direction perpendicular to the nominal c-axis is expected from comparable SANS intensities for different ranges of q values along this direction. For small q values near the coercivity field, Nd-Cu-infiltrated samples show a noticeable reduction in SANS intensity along the nominal c-axis, which is parallel to the external magnetic field. This indicates less spatial fluctuation of magnetic moments in Nd-Cu-infiltrated samples, owing to magnetically isolated Nd{sub 2}Fe{sub 14}B grains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Prestack reverse time migration for 3D marine reflection seismic data

Prestack reverse time migration (RTM) is a method for imaging the subsurface using the inner product of wavefield extrapolation in shot domain and in receiver domain. It is well known that RTM is better for preserving amplitudes and phases than other prestack migrations. Since 3D seismic data is huge data volume and it needs heavy computing works, it requires parallel computing in order to have a meaningful depth image of the 3D subsurface. We implemented a parallelized version of 3D RTM for prestack depth migration. The results of numerical example for 3D SEG/EAGE salt model showed good agreement with the original geological model. We applied RTM to offshore 3D seismic reflection data. The study area is 12 × 25 km with 120 survey lines. Shot and receiver spacing is 25 m and 12.5 m. The line spacing is 100 m. Shot gathers were preprocessed to enhance signal to noise ratio and velocity model was calculated from conventional stack velocity. Both of them were used to obtain 3D image using RTM. The results show reasonable subsurface image.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Realization of a reversible switching in TaO{sub 2} polymorphs via Peierls distortion for resistance random access memory

Transition-metal-oxide based resistance random access memory (RRAM) is a promising candidate for next-generation universal non-volatile memories. Searching and designing appropriate materials used in the memories becomes an urgent task. Here, a structure with the TaO{sub 2} formula was predicted using evolutionary algorithms in combination with first-principles calculations. This triclinic structure (T-TaO{sub 2}) is both energetically and dynamically more favorable than the commonly believed rutile structure (R-TaO{sub 2}). The metal-insulator transition (MIT) between metallic R-TaO{sub 2} and T-TaO{sub 2} (band gap: 1.0 eV) is via a Peierls distortion, which makes TaO{sub 2} a potential candidate for RRAM. The energy barrier for the reversible phase transition is 0.19 eV/atom and 0.23 eV/atom, respectively, suggesting low power consumption for the resistance switch. The present findings about the MIT as the resistance-switch mechanism in Ta-O system will stimulate experimental work to fabricate tantalum oxides based RRAM.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optimized molecular reconstruction procedure combining hybrid reverse Monte Carlo and molecular dynamics

We report an efficient atom-scale reconstruction method that consists of combining the Hybrid Reverse Monte Carlo algorithm (HRMC) with Molecular Dynamics (MD) in the framework of a simulated annealing technique. In the spirit of the experimentally constrained molecular relaxation technique [Biswas et al., Phys. Rev. B 69, 195207 (2004)], this modified procedure offers a refined strategy in the field of reconstruction techniques, with special interest for heterogeneous and disordered solids such as amorphous porous materials. While the HRMC method generates physical structures, thanks to the use of energy penalties, the combination with MD makes the method at least one order of magnitude faster than HRMC simulations to obtain structures of similar quality. Furthermore, in order to ensure the transferability of this technique, we provide rational arguments to select the various input parameters such as the relative weight ω of the energy penalty with respect to the structure optimization. By applying the method to disordered porous carbons, we show that adsorption properties provide data to test the global texture of the reconstructed sample but are only weakly sensitive to the presence of defects. In contrast, the vibrational properties such as the phonon density of states are found to be very sensitive to the local structure of the sample.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Analysis of first order reversal curves in the thermal hysteresis of spin-crossover nanoparticles within the mechanoelastic model

The recently obtained spin-crossover nanoparticles are possible candidates for applications in the recording media industry as materials for data storage, or as pressure and temperature sensors. For these applications, the intermolecular interactions and interactions between spin-crossover nanoparticles are extremely important, as they may be essential factors in triggering the transition between the two stable phases: the high-spin and low-spin ones. In order to find correlations between the distributions in size and interactions and the transition temperatures distribution, we apply the FORC (First Order Reversal Curves) method, using simulations based on a mechanoelastic model applied to 2D triangular lattices composed of molecules linked by springs and embedded in a surfactant. We consider two Gaussian distributions: one is the size of the nanoparticles and another is the elastic interactions between edge spin-crossover molecules and the surfactant molecules. In order to disentangle the kinetic and non-kinetic parts of the FORC distributions, we compare the results obtained for different temperature sweeping rates. We also show that the presence of few larger particles in a distribution centered around much smaller particles dramatically increases the hysteresis width.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Reversible switching of ferromagnetism in ZnCuO nanorods by electric field

The reproducible switching of ferromagnetism in ZnCuO nanorods by applying a reversible electric field has been realized. High-resolution transmission electron microscopy images showed a hexagonal wurtzite structure with no detectable trace of secondary phase or precipitation of Cu impurity in the ZnCuO nanorods. The Cu concentrations in the ZnCuO nanorods were tested by energy dispersive spectroscopy and x-ray photoelectron spectroscopy and found to be about 2.7 at. %. The switching mechanism is confirmed in terms of the formation and rupture of conductive filaments, with oxygen vacancies (V{sub O}) localized mainly on surface of the ZnCuO nanorods. Subsequently, the variation of V{sub O} concentration during the resistive switching process modulates the ferromagnetism of the ZnCuO nanorods. The saturation magnetization at low resistance state is apparently 6.4 times larger than that at high resistance state for an Au/ZnCuO/ITO structure. An indirect double-exchange model has been used to explain the ferromagnetism in ZnCuO nanorods.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Numerical analysis of thermally assisted spin-transfer torque magnetization reversal in synthetic ferrimagnetic free layers

The spin transfer torque magnetization reversal of synthetic ferrimagnetic free layers under pulsed temperature rise was numerically studied by solving the Landau–Lifshitz–Gilbert equation, taking into account the stochastic random fields, the temperature dependence of magnetic parameters, and the spin torque terms. The anti-parallel magnetization configuration was retained at the elevated temperature, due to interlayer dipole coupling. A significant thermal assistance effect, resulting in a 40% reduction in the switching current, was demonstrated during a nanosecond pulsed temperature rise up to 77% of the Curie temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Si nanowire growth on sapphire: Classical incubation, reverse reaction, and steady state supersaturation

Si nanowire growth on sapphire substrates by the vapor-liquid-solid (VLS) method using Au catalyst particles has been studied. Sapphire was chosen as the substrate to ensure that the vapor phase is the only source of Si. Three hitherto unreported observations are described. First, an incubation period of 120–480 s, which is shown to be the incubation period as defined in classical nucleation theory, is reported. This incubation period permits the determination of a desolvation energy of Si from Au-Si alloys of 15 kT. Two, transmission electron microscopy studies of incubation, point to Si loss by reverse reaction as an important part of the mechanism of Si nanowire growth by VLS. Three, calculations using these physico-chemical parameters determined from incubation and measured steady state growth rates of Si nanowires show that wire growth happens from a supersaturated catalyst droplet.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Kinetic effects on double hysteresis in spin crossover molecular magnets analyzed with first order reversal curve diagram technique

In this paper, we analyze two types of hysteresis in spin crossover molecular magnets compounds in the framework of the First Order Reversal Curve (FORC) method. The switching between the two stable states in these compounds is accompanied by hysteresis phenomena if the intermolecular interactions are higher than a threshold. We have measured the static thermal hysteresis (TH) and the kinetic light induced thermal hysteresis (LITH) major loops and FORCs for the polycrystalline Fe(II) spin crossover compound [Fe{sub 1−x}Zn{sub x}(bbtr){sub 3}](ClO{sub 4}){sub 2} (bbtr = 1,4-di(1,2,3-triazol-1-yl)butane), either in a pure state (x = 0) or doped with Zn ions (x = 0.33) considering different sweeping rates. Here, we use this method not only to infer the domains distribution but also to disentangle between kinetic and static components of the LITH and to estimate the changes in the intermolecular interactions introduced by dopants. We also determined the qualitative relationship between FORC distributions measured for TH and LITH.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Pressure-induced reversible phase transition in thiourea dioxide crystal

The effect of high pressure on the crystal structure of thiourea dioxide has been investigated by Raman spectroscopy and angle-dispersive X-ray diffraction (ADXRD) in a diamond anvil cell up to 10.3 GPa. The marked changes in the Raman spectra at 3.7 GPa strongly indicated a structural phase transition associated with the distortions of hydrogen bonding. There were no further changes up to the maximum pressure of 10.3 GPa and the observed transition was completely reversible when the system was brought back to ambient pressure. This transition was further confirmed by the changes of ADXRD spectra. The high-pressure phase was indexed and refined to an orthorhombic structure with a possible space group Pbam. The results from the first-principles calculations suggested that this phase transition was mainly related to the changes of hydrogen-bonded networks in thiourea dioxide.

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

Reversible migration of silver on memorized pathways in Ag-Ge{sub 40}S{sub 60} films

Reversible and reproducible formation and dissolution of silver conductive filaments are studied in Ag-photodoped thin-film Ge{sub 40}S{sub 60} subjected to electric fields. A tip-planar geometry is employed, where a conductive-atomic-force microscopy tip is the tip electrode and a silver patch is the planar electrode. We highlight an inherent “memory” effect in the amorphous chalcogenide solid-state electrolyte, in which particular silver-ion migration pathways are preserved “memorized” during writing and erasing cycles. The “memorized” pathways reflect structural changes in the photodoped chalcogenide film. Structural changes due to silver photodoping, and electrically-induced structural changes arising from silver migration, are elucidated using Raman spectroscopy. Conductive filament formation, dissolution, and electron (reduction) efficiency in a lateral device geometry are related to operation of the nano-ionic Programmable Metallization Cell memory and to newly emerging chalcogenide-based lateral geometry MEMS technologies. The methods in this work can also be used for qualitative multi-parameter sampling of metal/amorphous-chalcogenide combinations, characterizing the growth/dissolution rates, retention and endurance of fractal conductive filaments, with the aim of optimizing devices.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Spin reversal and ferroelectricity in perovskite Dy{sub 0.7}Sr{sub 0.3}MnO{sub 3} and Dy{sub 0.6}Sr{sub 0.4}MnO{sub 3}

Multiferroic materials which simultaneously exhibit electric polarization and magnetism have attracted more and more attention due to their novel physical properties and promising applications. Here, we report the magnetic and ferroelectric properties of single phase perovskite manganites Dy{sub 0.7}Sr{sub 0.3}MnO{sub 3} and Dy{sub 0.6}Sr{sub 0.4}MnO{sub 3} by varying temperature and magnetic field. Our results reveal that there exist spin reversal and strong antiferromagnetic pinning effects in both compounds, as well as negative magnetization in Dy{sub 0.6}Sr{sub 0.4}MnO{sub 3}. Moreover, upon Sr-doping, spontaneous electric polarizations have been observed and the maximum polarization value of Dy{sub 0.7}Sr{sub 0.3}MnO{sub 3} is about 1000 μC/m{sup 2} while Dy{sub 0.6}Sr{sub 0.4}MnO{sub 3} reaches to 2000 μC/m{sup 2}. The onset of the ferroelectric transition temperature is enhanced to be around 60 K. Our results indicate that the antiferromagnetic coupling is relevant to the ferroelectric properties of these fascinating multiferroic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mean-field studies of time reversal breaking states in super-heavy nuclei with the Gogny force

Recent progress on the description of time reversal breaking (odd mass and multi-quasiparticle excitation) states in super-heavy nuclei within a mean field framework and using several flavors of the Gogny interaction is reported. The study includes ground and excited states in selected odd mass isotopes of nobelium and mendelevium as well as high K isomeric states in {sup 254}No. These are two and four-quasiparticle excitations that are treated in the same self-consistent HFB plus blocking framework as the odd mass states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Sign reversals of the output autocorrelation function for the stochastic Bernoulli-Verhulst equation

We consider a stochastic Bernoulli-Verhulst equation as a model for population growth processes. The effect of fluctuating environment on the carrying capacity of a population is modeled as colored dichotomous noise. Relying on the composite master equation an explicit expression for the stationary autocorrelation function (ACF) of population sizes is found. On the basis of this expression a nonmonotonic decay of the ACF by increasing lag-time is shown. Moreover, in a certain regime of the noise parameters the ACF demonstrates anticorrelation as well as related sign reversals at some values of the lag-time. The conditions for the appearance of this highly unexpected effect are also discussed.

42 ENGINEERING↗
DOE OSTI2015

Sign reversal of transformation entropy change in Co{sub 2}Cr(Ga,Si) shape memory alloys

In situ X-ray diffraction (XRD) measurements and compression tests were performed on Co{sub 2}Cr(Ga,Si) shape memory alloys. The reentrant martensitic transformation behavior was directly observed during the in situ XRD measurements. The high-temperature parent phase and low-temperature reentrant parent phase were found to have a continuous temperature dependence of lattice parameter, therefore suggesting that they are the same phase in nature. Moreover, compression tests were performed on a parent-phase single crystal sample; an evolution from normal to inverse temperature dependence of critical stress for martensitic transformation was directly observed. Based on the Clausius-Clapeyron analysis, a sign reversal of entropy change can be expected on the same alloy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Solid-liquid work of adhesion of coarse-grained models of n-hexane on graphene layers derived from the conditional reversible work method

We address the question of how reducing the number of degrees of freedom modifies the interfacial thermodynamic properties of heterogeneous solid-liquid systems. We consider the example of n-hexane interacting with multi-layer graphene which we model both with fully atomistic and coarse-grained (CG) models. The CG models are obtained by means of the conditional reversible work (CRW) method. The interfacial thermodynamics of these models is characterized by the solid-liquid work of adhesion W{sub SL} calculated by means of the dry-surface methodology through molecular dynamics simulations. We find that the CRW potentials lead to values of W{sub SL} that are larger than the atomistic ones. Clear understanding of the relationship between the structure of n-hexane in the vicinity of the surface and W{sub SL} is elucidated through a detailed study of the energy and entropy components of W{sub SL}. We highlight the crucial role played by the solid-liquid energy fluctuations. Our approach suggests that CG potentials should be designed in such a way that they preserve the range of solid-liquid interaction energies, but also their fluctuations in order to preserve the reference atomistic value of W{sub SL}. Our study thus opens perspectives into deriving CG interaction potentials that preserve the thermodynamics of solid-liquid contacts and will find application in studies that intend to address materials driven by interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗