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At least 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Electronic structure and chemical bonding of {alpha}- and {beta}-CeIr{sub 2}Si{sub 2} intermediate valence compounds

The dimorphism of the intermediate valence ternary cerium silicide CeIr{sub 2}Si{sub 2} in the ThCr{sub 2}Si{sub 2} ({alpha}) and CaBe{sub 2}Ge{sub 2} ({beta}) modifications is addressed in the framework of the density functional theory. The geometry optimization is in good agreement with the experiment and the subsequent establishment of the energy-volume equation of state (EOS) indicates a stabilization of the {beta}-type relative to the {alpha}-type concomitant with the trend of the cerium valence, changing to tetravalent in {beta}-CeIr{sub 2}Si{sub 2}. This is equally shown from the site projected DOS and from the large increase of the electronic contribution to the specific heat. The chemical bonding indicates the strongest bonding interactions within the Ir-Si substructure in both varieties. Stabilization of {beta}-CeIr{sub 2}Si{sub 2} with almost tetravalent cerium is in good agreement with Th{sup IV}Ir{sub 2}Si{sub 2} which exclusively crystallizes in the CaBe{sub 2}Ge{sub 2} type. The EOS behavior of different RIr{sub 2}Si{sub 2} (R=Th, Ce, La) is comparatively discussed. - Graphical abstract: The crystal structures of {alpha}- and {beta}-CeIr{sub 2}Si{sub 2}. Relevant interatomic distances (A), the three-dimensional [Ir{sub 2}Si{sub 2}] networks and the crystallographically independent iridium and silicon sites are indicated. Highlights: Black-Right-Pointing-Pointer Energy stabilization of (HT) {beta}-CeIr{sub 2}Si{sub 2} versus (LT) {alpha}-CeIr{sub 2}Si{sub 2} from DFT methods. Black-Right-Pointing-Pointer Concomitant with the change of Ce valence to tetravalent (HT)-enhanced specific heat. Black-Right-Pointing-Pointer Equations of states for La, Ce and Th members with CeIr{sub 2}Si{sub 2} resembling tetravalent-Th. Black-Right-Pointing-Pointer Chemical bonding shows changes on the {l_brace}Ir{sub 2}Si{sub 2}{r_brace} intralayer and Ce{sup IV}-Ir bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Laser plasma interaction studies in the context of shock ignition--Transition from collisional to collisionless absorption

The shock ignition concept implies laser pulse intensities higher than 10{sup 15} W/cm{sup 2} (at the wavelength of 351 nm), which is the commonly accepted limit where the inverse bremsstruhlung absorption dominates. The transition from collisional to collisionless absorption in laser plasma interactions at higher intensities is studied in the present paper with the help of large scale one-dimensional particle-in-cell simulations. The initial parameters are defined by the hydrodynamic simulations corresponding to recent experiments. The simulations predict that a quasi-steady regime of laser plasma interaction is attained where the total laser energy absorption stays on the level of {approx}65% in the laser intensity range 10{sup 15}-10{sup 16} W/cm{sup 2}. However, the relation between the collisional and collisionless processes changes significantly. This is manifested in the energy spectrum of electrons transporting the absorbed laser energy and in the spectrum of the reflected laser light.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Energy dissipation by whistler turbulence: Three-dimensional particle-in-cell simulations

Three-dimensional particle-in-cell simulations of whistler turbulence are carried out on a collisionless, homogeneous, magnetized plasma model. The simulations use an initial ensemble of relatively long wavelength whistler modes and follow the temporal evolution of the fluctuations as they cascade into a broadband, anisotropic, turbulent spectrum at shorter wavelengths. For relatively small levels of the initial fluctuation energy ϵ{sub e}, linear collisionless damping provides most of the dissipation of the turbulence. But as ϵ{sub e} and the total dissipation increase, linear damping becomes less important and, especially at β{sub e} ≪ 1, nonlinear processes become stronger. The PDFs and kurtoses of the magnetic field increments in the simulations suggest that intermittency in whistler turbulence generally increases with increasing ϵ{sub e} and β{sub e}. Correlation coefficient calculations imply that the current structure dissipation also increases with increasing ϵ{sub e} and β{sub e}, and that the nonlinear dissipation processes in these simulations are primarily associated with regions of localized current structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Volmer–Weber InAs quantum dot formation on InP (113)B substrates under the surfactant effect of Sb

We report on Sb surfactant growth of InAs nanostructures on GaAs{sub 0.51}Sb{sub 0.49} layers deposited on InP (001) and on (113)B oriented substrates. On the (001) orientation, the presence of Sb significantly favors the two-dimensional growth regime. Even after the deposition of 5 mono-layers of InAs, the epitaxial film remains flat and InAs/GaAs{sub 0.51}Sb{sub 0.49} type-II quantum wells are achieved. On (113)B substrates, same growth runs resulted in formation of high density InAs islands. Microscopic studies show that wetting layer is missing on (113)B substrates, and thus, a Volmer-Weber growth mode is concluded. These different behaviors are attributed to the surface energy changes induced by Sb atoms on surface.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Polar Phase of One-dimensional Bosons with Large Spin

Spinor ultracold gases in one dimension (1D) represent an interesting example of strongly correlated quantum fluids. They have a rich phase diagram and exhibit a variety of quantum phase transitions. We consider a 1D spinor gas of bosons with a large spin S. A particular example is the gas of chromium atoms (S = 3), where the dipolar collisions efficiently change the magnetization and make the system sensitive to the linear Zeeman effect. We argue that in 1D the most interesting effects come from the pairing interaction. If this interaction is negative, it gives rise to a (quasi)condensate of singlet bosonic pairs with an algebraic order at zero temperature, and for (2S+1) >> 1 the saddle point approximation leads to physically transparent results. Since in 1D one needs a finite energy to destroy a pair, the spectrum of spin excitations has a gap. Hence, in the absence of a magnetic field, there is only one gapless mode corresponding to phase fluctuations of the pair quasicondensate. Once the magnetic field exceeds the gap, another condensate emerges, namely the quasicondensate of unpaired bosons with spins aligned along the magnetic field. The spectrum then contains two gapless modes corresponding to the singlet-paired and spin-aligned unpaired Bose condensed particles, respectively. At T = 0, the corresponding phase transition is of the commensurate-incommensurate type.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Molecular beam epitaxy of n-Zn(Mg)O as a low-damping plasmonic material at telecommunication wavelengths

We demonstrate that Zn(Mg)O:Ga layers can be grown by molecular beam epitaxy in a two-dimensional mode with high structural perfection up to Ga mole fractions of about 6.5%. The doping efficiency is practically 100% so that free-carrier concentrations of almost 10{sup 21} cm{sup -3} can be realized providing a zero-crossover wavelength of the real part of the dielectric function as short as 1.36 {mu}m, while the plasmonic damping does not exceed 50 meV. Structural, electrical, and optical data consistently demonstrate a profound change of the Ga incorporation mode beyond concentrations of 10{sup 21} cm{sup -3} attended by deterioration of the plasmonic features.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Literature Review of Generalized Two-Dimensional Correlation Spectroscopy (2D-COS)

Generalized two-dimensional correlation spectroscopy (2D-COS) is a technique that has improved on traditional spectroscopic techniques by exposing samples to a variable amount of an external perturbation before they have been probed spectroscopically through IR, UV, Raman, etc. These perturbed signals are plotted over a second independent wavenumber axis and after mathematical manipulation, a dynamic spectrum is created that shows the synchronous and asynchronous spectra. The dynamic spectrum shows the way spectral changes in the material are correlated to each other, and a mechanism of material degradation can be proposed through a set of rules that Noda proposed. This technique is important to spectroscopic studies because of improved spectral resolution and the identification of complex or overlapping bands that cannot be distinguished in traditional analytical methods. This technique has been widely utilized since its inception, and has developed towards protein studies, as well as even wine chemistry, because of the advanced capabilities of band separation. Two-dimensional hetero-spectral correlation analysis has also been developed to find correlations in spectra with different spectroscopic probes. 2D-COS as an analytical technique has increasing avenues of expansion, and can be creatively used in many other fields in the future.

2D-COS↗
DOE OSTI2019

Polydopamine-treated three-dimensional carbon fiber-coated separator for achieving high-performance lithium metal batteries

The development of safe and high-performance lithium (Li) metal anodes has been a challenging issue that has not been addressed for decades. In this study, we have developed a thermally stable polydopamine-treated three-dimensional (3D) carbon fiber-coated separator (P3D-CFS) using an economical and environment-friendly process. P3D-CFS has a conductive coating layer that is used as a 3D hosting structure, which does not cause morphological changes in the Li metal anode. As a result, the unit cells (LiMn2O4/Li metal) employing P3D-CFS improve the cycle performance and rate capability compared to commercial polyethylene (PE) separators. P3D-CFS maintained 83.1% of the initial discharge capacity at the 400th cycle, whereas bare PE maintains only 74.3% of the initial discharge capacity after the 250th cycle (C/2?=?0.5?mA?cm-2). P3D-CFS maintains 42.8% of the initial discharge capacity at a 7C rate (7?mA?cm-2), whereas only 0.19% is maintained by bare PE under the same condition. Owing to the thermally stable properties of P3D-CFS, the open-circuit voltage of the unit cells (LiMn2O4/graphite) that employed P3D-CFS is maintained for over 60?min?at 140?°C, whereas the unit cells that employed bare PE show a sudden voltage drop after only 3?min.

Oh, Jeonghun↗
DOE OSTI2019

Shear-band cavities and strain hardening in a metallic glass revealed with phase-contrast x-ray tomography

Using high-energy x-ray tomography we show that deformed Zr-based metallic-glass samples contain large amounts of shear-band cavities (internal cracks). Since the investigated samples were unloaded prior to fracture, the three-dimensionally reconstructed samples can be used to determine the true load-bearing area, which leads to the conclusion that the samples have hardened considerably during deformation. We propose how such apparent strain hardening can be caused by a change in friction condition between the detached surfaces instead of searching for an intrinsic hardening mechanism. These results indicate the importance of knowing the true load-bearing area for correct flow-stress determinations of metallic glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum Phase Engineering of Two-Dimensional Post-Transition Metals by Substrates: Toward a Room-Temperature Quantum Anomalous Hall Insulator

In this work, we propose a new strategy to engineer topological and magnetic properties of two-dimensional (2D) hexagonal lattices consisting of post-transition metals. Our first-principles calculations demonstrate that substrates serve as templates to form 2D lattices with high thermodynamic stability, where their topological properties as well as magnetic properties sensitively change as a function of lattice constants, i.e., the system undergoes a first-order phase transition from nonmagnetic to ferromagnetic state above a critical lattice constant. Consequently, substrates can be used to explore versatile magnetic, electronic, and quantum topological properties. We establish phase diagrams of versatile quantum phases in terms of exchange coupling and spin–orbit coupling effectively tuned by the lattice constants. We further reveal the first room-temperature quantum anomalous Hall (QAH) effect, i.e., Sn on 2√3 × 2√3 graphane is a QAH insulator with a large spin–orbit coupling gap of ~0.2 eV and a Curie temperature of ~380 K by using the 2D anisotropic Heisenberg model.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultra-low-density digitally architected carbon with a strutted tube-in-tube structure

Porous materials with engineered stretching-dominated lattice designs, which offer attractive mechanical properties with ultra-light weight and large surface area for wide-ranging applications, have recently achieved near-ideal linear scaling between stiffness and density. Here, rather than optimizing the microlattice topology, we explore a different approach to strengthen low-density structural materials by designing tube-in-tube beam structures. We develop a process to transform fully dense, three-dimensional printed polymeric beams into graphitic carbon hollow tube-in-tube sandwich morphologies, where, similar to grass stems, the inner and outer tubes are connected through a network of struts. Compression tests and computational modelling show that this change in beam morphology dramatically slows down the decrease in stiffness with decreasing density. In situ pillar compression experiments further demonstrate large deformation recovery after 30–50% compression and high specific damping merit index. Lastly, our strutted tube-in-tube design opens up the space and realizes highly desirable high modulus–low density and high modulus–high damping material structures.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Single- and two-phase flow in microfluidic porous media analogs based on Voronoi tessellation

The objective of this study was to create a microfluidic model of complex porous media for studying single and multiphase flows. Most experimental porous media models consist of periodic geometries that lend themselves to comparison with well-developed theoretical predictions. However, most real porous media such as geological formations and biological tissues contain a degree of randomness and complexity that is not adequately represented in periodic geometries. To design an experimental tool to study these complex geometries, we created microfluidic models of random homogeneous and heterogeneous networks based on Voronoi tessellations. These networks consisted of approximately 600 grains separated by a highly connected network of channels with an overall porosity of 0.11 0.20. We found that introducing heterogeneities in the form of large cavities within the network changed the permeability in a way that cannot be predicted by the classical porosity-permeability relationship known as the Kozeny equation. The values of permeability found in experiments were in excellent agreement with those calculated from three-dimensional lattice Boltzmann simulations. In two-phase flow experiments of oil displacement with water we found that the surface energy of channel walls determined the pattern of water invasion, while the network topology determined the residual oil saturation. These results suggest that complex network topologies lead to fluid flow behavior that is difficult to predict based solely on porosity. The microfluidic models developed in this study using a novel geometry generation algorithm based on Voronoi tessellation are a new experimental tool for studying fluid and solute transport problems within complex porous media.

Wu, Mengjie↗
DOE OSTI2019

Anisotropy effects on the kinetics of colloidal crystallization and melting: comparison of spheres and ellipsoids

We use alternating current (AC) electric field assisted self-assembly to produce two-dimensional, millimeter scale arrays of ellipsoidal colloids and study the kinetics of their phase reconfiguration by means of confocal microscopy, light scattering, and computer simulation. We find that the kinetics of orientational and positional ordering can be manipulated by changing the shape of the colloids: ellipsoids with aspect ratio 2.0 melt into disordered structures 5.7 times faster compared to spheres. On the other hand, ellipsoids self-assemble into ordered crystals at a similar rate to spheres. Confocal microscopy is used to directly visualize defects in the self-assembled structures. Small-angle light scattering (SALS) quantifies the light diffraction response, which is sensitive to the kinetics of positional and orientational ordering in the self-assembled anisotropic structures. We find three different light diffraction patterns: a phase with high orientational order (with chain-like structure in real space), a phase with high positional and orientational order (characteristic of a close-packed structure), and a phase that is disordered in position but with intermediate orientational order. The large influence of aspect ratio on the kinetics of the positionally and orientationally ordered phase is explored through simulation; it is found that the number of particle degrees of freedom controls the difference between the melting rates of the ellipsoids and spheres. This research contributes to the understanding of reconfiguration kinetics and optical properties of colloidal crystals produced from anisotropic colloids.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Structures and Zonal Flows in Magnetized Plasmas

The numerical study of the zonal flows (transport barriers) in the drift-wave turbulence in magnetically confined plasmas is presented. The existence of two distinct mechanisms for their generation is demonstrated. The evolution of a drift wave-zonal flow system, nonlinearly coupled via the Reynolds stress, is described by a nonlinear equation for the slowly varying envelope of the drift waves, and the nonlinear dispersion relation for the modulational instability of a drift wave pump is derived and analyzed. First, an arbitrary spatial distribution of strictly poloidally propagating drift waves is shown to rapidly decay into the array of localized soliton-like structures moving with different speeds. The corresponding zonal flow potential evolves into the sequence of shocks that produces a strong shearing, with many alternating plasma flows. Next, it is demonstrated that the coherent dipolar vortices, that constitute the building blocks of the strong drift-wave turbulence, are unstable in the presence of an electron temperature gradient. The dipolar vortices (or modons) undergo a qualitative modification by the action of the scalar nonlinearity arising from the magnetic {beta} effect. The modons propagating in the direction of the electron diamagnetic drift rapidly topple, disintegrating into two monopoles that propagate independently and rapidly disperse. Conversely, for the modons that initially moved in the direction of the ion diamagnetic drift, the {beta}-effect produces the change of the direction of the propagation, followed by the stretching in the poloidal direction. On a long time scale, such modons expand to a length equal to the size of the computational box, and essentially an one-dimensional zonal flow is created, whose transverse scale is determined by the initial modon size.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Learning to learn by using nonequilibrium training protocols for adaptable materials

Evolution in time-varying environments naturally leads to adaptable biological systems that can easily switch functionalities. Advances in the synthesis of environmentally responsive materials therefore open up the possibility of creating a wide range of synthetic materials which can also be trained for adaptability. We consider high-dimensional inverse problems for materials where any particular functionality can be realized by numerous equivalent choices of design parameters. By periodically switching targets in a given design algorithm, we can teach a material to perform incompatible functionalities with minimal changes in design parameters. We exhibit this learning strategy for adaptability in two simulated settings: elastic networks that are designed to switch deformation modes with minimal bond changes and heteropolymers whose folding pathway selections are controlled by a minimal set of monomer affinities. The resulting designs can reveal physical principles, such as nucleation-controlled folding, that enable such adaptability.

Science & Technology - Other Topics↗
DOE OSTI2017

Signatures of pairing in the magnetic excitation spectrum of strongly correlated two-leg ladders [Signatures of pairing in the magnetic excitation spectrum of strongly correlated ladders]

Magnetic interactions are widely believed to play a crucial role in the microscopic mechanism leading to high critical temperature superconductivity. It is therefore important to study the signatures of pairing in the magnetic excitation spectrum of simple models known to show unconventional superconducting tendencies. Using the density matrix renormalization group technique, we calculate the dynamical spin structure factor S(k,ω) of a generalized t–U–J Hubbard model away from half filling in a two-leg ladder geometry. The addition of J enhances pairing tendencies. We analyze quantitatively the signatures of pairing in the magnetic excitation spectra. We found that the superconducting pair-correlation strength, that can be estimated independently from ground state properties, is closely correlated with the integrated low-energy magnetic spectral weight in the vicinity of (π,π). In this wave-vector region, robust spin incommensurate features develop with increasing doping. The branch of the spectrum with rung direction wave vector k rung =0 does not change substantially with doping where pairing dominates and thus plays a minor role. As a result, we discuss the implications of our results for neutron scattering experiments, where the spin excitation dynamics of hole-doped quasi-one-dimensional magnetic materials can be measured and also address implications for recent resonant inelastic x-ray scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Observation of Zero-Field Transverse Resistance in AlO x / SrTi O 3 Interface Devices

Domain walls in AlO x =SrTiO 3 (AlO x =STO) interface devices at low temperatures give a rise to a new signature in the electrical transport of two-dimensional carrier gases formed at the surfaces or interfaces of STO-based heterostructures: a finite transverse resistance observed in Hall bars in zero external magnetic field. This transverse resistance depends on the local domain wall configuration and hence changes with temperature, gate voltage, thermal cycling, and position along the sample and can even change sign as a function of these parameters. The transverse resistance is observed below ≃70 K but grows and changes significantly below ≃40 K, the temperature at which the domain walls become increasingly polar. Surprisingly, the transverse resistance is much larger in (111) oriented heterostructures in comparison to (001) oriented heterostructures. Measurements of the capacitance between the conducting interface and an electrode applied to the substrate, which reflect the dielectric constant of the STO, indicate that this difference may be related to the greater variation of the temperature-dependent dielectric constant with electric field when the electric field is applied in the [111] direction. Further, the finite transverse resistance can be explained inhomogeneous current flow due to the preferential transport of current along domain walls that are askew to the nominal direction of the injected current.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗