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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Order-parameter-aided temperature-accelerated sampling for the exploration of crystal polymorphism and solid-liquid phase transitions

The problem of predicting polymorphism in atomic and molecular crystals constitutes a significant challenge both experimentally and theoretically. From the theoretical viewpoint, polymorphism prediction falls into the general class of problems characterized by an underlying rough energy landscape, and consequently, free energy based enhanced sampling approaches can be brought to bear on the problem. In this paper, we build on a scheme previously introduced by two of the authors in which the lengths and angles of the supercell are targeted for enhanced sampling via temperature accelerated adiabatic free energy dynamics [T. Q. Yu and M. E. Tuckerman, Phys. Rev. Lett. 107, 015701 (2011)]. Here, that framework is expanded to include general order parameters that distinguish different crystalline arrangements as target collective variables for enhanced sampling. The resulting free energy surface, being of quite high dimension, is nontrivial to reconstruct, and we discuss one particular strategy for performing the free energy analysis. The method is applied to the study of polymorphism in xenon crystals at high pressure and temperature using the Steinhardt order parameters without and with the supercell included in the set of collective variables. The expected fcc and bcc structures are obtained, and when the supercell parameters are included as collective variables, we also find several new structures, including fcc states with hcp stacking faults. We also apply the new method to the solid-liquid phase transition in copper at 1300 K using the same Steinhardt order parameters. Our method is able to melt and refreeze the system repeatedly, and the free energy profile can be obtained with high efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Pressure-induced amorphization in orthorhombic Ta{sub 2}O{sub 5}: An intrinsic character of crystal

The phase transition of orthorhombic Ta{sub 2}O{sub 5} was investigated by in situ synchrotron X-ray diffraction and Raman spectroscopy. The orthorhombic phase transforms into an amorphous form completely at 24.7 GPa. A bulk modulus B{sub 0} = 139 (9) GPa for the orthorhombic Ta{sub 2}O{sub 5} is derived from the P-V data. We suggest that the pressure-induced amorphization (PIA) in Ta{sub 2}O{sub 5} can be attributed to the unstability of the a axis under high pressure leads to the connections of polyhedral breaking down and even triggers disorder of the whole crystal frame. These results demonstrate that the PIA is an intrinsic character of Ta{sub 2}O{sub 5} which depends on its orthorhombic crystal structure rather than nanosize effects. This study provides a new kind of bulk material for investigating PIA in metal oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Soft x-ray backlighting of cryogenic implosions using a narrowband crystal imaging system (invited)

A high-performance cryogenic DT inertial confinement fusion implosion experiment is an especially challenging backlighting configuration because of the high self-emission of the core at stagnation and the low opacity of the DT shell. High-energy petawatt lasers such as OMEGA EP promise significantly improved backlighting capabilities by generating high x-ray intensities and short emission times. A narrowband x-ray imager with an astigmatism-corrected bent quartz crystal for the Si He{sub α} line at ∼1.86 keV was developed to record backlit images of cryogenic direct-drive implosions. A time-gated recording system minimized the self-emission of the imploding target. A fast target-insertion system capable of moving the backlighter target ∼7 cm in ∼100 ms was developed to avoid interference with the cryogenic shroud system. With backlighter laser energies of ∼1.25 kJ at a 10-ps pulse duration, the radiographic images show a high signal-to-background ratio of >100:1 and a spatial resolution of the order of 10 μm. The backlit images can be used to assess the symmetry of the implosions close to stagnation and the mix of ablator material into the dense shell.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Resonant absorption in semiconductor nanowires and nanowire arrays: Relating leaky waveguide modes to Bloch photonic crystal modes

We present a unified framework for resonant absorption in periodic arrays of high index semiconductor nanowires that combines a leaky waveguide theory perspective and that of photonic crystals supporting Bloch modes, as array density transitions from sparse to dense. Full dispersion relations are calculated for each mode at varying illumination angles using the eigenvalue equation for leaky waveguide modes of an infinite dielectric cylinder. The dispersion relations along with symmetry arguments explain the selectivity of mode excitation and spectral red-shifting of absorption for illumination parallel to the nanowire axis in comparison to perpendicular illumination. Analysis of photonic crystal band dispersion for varying array density illustrates that the modes responsible for resonant nanowire absorption emerge from the leaky waveguide modes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Evolution of structure in Na{sub 0.5}Bi{sub 0.5}TiO{sub 3} single crystals with BaTiO{sub 3}

The structural, dielectric, and piezoelectric properties of Na{sub 0.5}Bi{sub 0.5}TiO{sub 3}-x mol. %BaTiO{sub 3} (NBT-x%BT) crystals have been investigated. The dielectric and piezoelectric properties of NBT-x%BT were enhanced near x = 5–7. High resolution synchrotron x-ray powder diffraction studies revealed the presence of a phase boundary between monoclinic (Cc) and tetragonal (P4bm) phases near x = 5–7, where the dielectric and piezoelectric properties were enhanced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Imaging the oblique propagation of electrons in germanium crystals at low temperature and low electric field

Excited electrons in the conduction band of germanium collect into four energy minima, or valleys, in momentum space. These local minima have highly anisotropic mass tensors which cause the electrons to travel in directions which are oblique to an applied electric field at sub-Kelvin temperatures and low electric fields, in contrast to the more isotropic behavior of the holes. This experiment produces a full two-dimensional image of the oblique electron and hole propagation and the quantum transitions of electrons between valleys for electric fields oriented along the [0,0,1] direction. Charge carriers are excited with a focused laser pulse on one face of a germanium crystal and then drifted through the crystal by a uniform electric field of strength between 0.5 and 6 V/cm. The pattern of charge density arriving on the opposite face is used to reconstruct the trajectories of the carriers. Measurements of the two-dimensional pattern of charge density are compared in detail with Monte Carlo simulations developed for the Cryogenic Dark Matter Search (SuperCDMS) to model the transport of charge carriers in high-purity germanium detectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Local structure, composition, and crystallization mechanism of a model two-phase “composite nanoglass”

We report a detailed study of the local composition and structure of a model, bi-phasic nanoglass with nominal stoichiometry Cu{sub 55}Nb{sub 45}. Three dimensional atom probe data suggest a nanoscale-phase-separated glassy structure having well defined Cu-rich and Nb-rich regions with a characteristic length scale of ≈3 nm. However, extended x-ray absorption fine structure analysis indicates subtle differences in the local environments of Cu and Nb. While the Cu atoms displayed a strong tendency to cluster and negligible structural order beyond the first coordination shell, the Nb atoms had a larger fraction of unlike neighbors (higher chemical order) and a distinctly better-ordered structural environment (higher topological order). This provides the first experimental indication that metallic glass formation may occur due to frustration arising from the competition between chemical ordering and clustering. These observations are complemented by classical as well as ab initio molecular dynamics simulations. Our study indicates that these nanoscale phase-separated glasses are quite distinct from the single phase nanoglasses (studied by Gleiter and others) in the following three respects: (i) they contain at least two structurally and compositionally distinct, nanodispersed, glassy phases, (ii) these phases are separated by comparatively sharp inter-phase boundaries, and (iii) thermally induced crystallization occurs via a complex, multi-step mechanism. Such materials, therefore, appear to constitute a new class of disordered systems that may be called a composite nanoglass.

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

Dual curved photonic crystal ring resonator based channel drop filter using two-dimensional photonic crystal structure

In this paper channel drop filter (CDF) is designed using dual curved photonic crystal ring resonator (PCRR). The photonic band gap (PBG) is calculated by plane wave expansion (PWE) method and the photonic crystal (PhC) based on two dimensional (2D) square lattice periodic arrays of silicon (Si) rods in air structure have been investigated using finite difference time domain (FDTD) method. The number of rods in Z and X directions is 21 and 20 respectively with lattice constant 0.540 nm and rod radius r = 0.1 µm. The channel drop filter has been optimized for telecommunication wavelengths λ = 1.591 µm with refractive indices 3.533. In the designed structure further analysis is also done by changing whole rods refractive index and it has been observed that this filter may be used for filtering several other channels also. The designed structure is useful for CWDM systems. This device may serve as a key component in photonic integrated circuits. The device is ultra compact with the overall size around 123 µm{sup 2}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Stabilization of orthorhombic phase in single-crystal ZnSnN{sub 2} films

We report on the crystal structure of epitaxial ZnSnN{sub 2} films synthesized via plasma-assisted vapor deposition on (111) yttria stabilized zirconia (YSZ) and (001) lithium gallate (LiGaO{sub 2}) substrates. X-ray diffraction measurements performed on ZnSnN{sub 2} films deposited on LiGaO{sub 2} substrates show evidence of single-crystal, phase-pure orthorhombic structure in the Pn2{sub 1}a symmetry [space group (33)], with lattice parameters in good agreement with theoretically predicted values. This Pn2{sub 1}a symmetry is imposed on the ZnSnN{sub 2} films by the LiGaO{sub 2} substrate, which also has orthorhombic symmetry. A structural change from the wurtzite phase to the orthorhombic phase in films grown at high substrate temperatures ∼550°C and low values of nitrogen flux ∼10{sup −5} Torr is observed in ZnSnN{sub 2} films deposited on YSZ characterized by lattice contraction in the basal plane and a 5.7% expansion of the out-of-plane lattice parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Competition between magnetic order and charge localization in Na 2 IrO 3 thin crystal devices thin crystal devices

Spin orbit assisted Mott insulators such as sodium iridate (Na 2 IrO 3 ) have been an important subject of study in recent years. In these materials, the interplay of electronic correlations, spin-orbit coupling, crystal field effects, and a honeycomb arrangement of ions bring exciting ground states, predicted in the frame of the Kitaev model. The insulating character of Na 2 IrO 3 has hampered its integration to an electronic device, desirable for applications, such as the manipulation of quasiparticles interesting for topological quantum computing. Here we show through electronic transport measurements supported by angle-resolved photoemission spectroscopy (ARPES) experiments, that electronic transport in Na 2 IrO 3 is ruled by variable range hopping and it is strongly dependent on the magnetic ordering transition known for bulk Na 2 IrO 3 , as well as on external electric fields. Furthermore, electronic transport measurements allow us to deduce a value for the localization length and the density of states in our Na 2 IrO 3 thin crystal devices, and offer an alternative approach to study insulating 2D-materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Redetermination of the crystal structure of tetralithium octafluoridozirconate(IV), Li 4 ZrF 8 , from single-crystal X-ray data

Presented herein is the crystal-structure redetermination of Li 4 ZrF 8 from singlecrystal X-ray data. Alkali zirconium fluorides are important in nuclear-relevant technologies, and zirconium is commonly employed as an analogue for tetravalent f-block elements. The previous structure report of this species is based on powder X-ray data [Dugat et al. (1995). J. Solid State Chem. 120, 187– 196] but there has never been a refined structure model from single-crystal data. The octafluoridozirconate moieties are held together by electrostatic attraction to lithium ions without sharing of fluoride sites between zirconium(IV) ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Investigation of a Spin Transition in a LaCoO 3 Single Crystal by the Method of X-Ray Magnetic Circular Dichroism at the Cobalt K - and L 2,3 -Edges

Here, the spin transitions of cobalt ions in LaCoO 3 single crystals have been studied by the method of X-ray magnetic circular dichroism (XMCD) at the K - and L 2,3 -edges of Co 3+ ions. The orbital momentum of cobalt ions obtained for the K -edge at the 3d level in the region of the spin transition in the temperature range from 25 to 120 K increases by a factor of approximately 1.6, whereas the slope of the magnetization curve value in the same temperature range and magnetic field increases by a factor of more than 10. XMCD experiments at the cobalt L 2,3 )-edges demonstrate gradual growth of the ratio of the orbital momentum to the spin one L/S from 0.48 to 0.53 in the temperature range from 60 K to 120 K.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

On Possible States of the Crystal Structure Preceding to a Phase Transition in Zn{sub 1 –} {sub x}V{sub x}Se (0.01 ≤ x ≤ 0.10) Crystals

The systematic new formations observed in the reciprocal lattice of the cubic structural modification of a II–VI compound are characterized using a detailed neutron diffraction study of bulk semiconducting ZnSe crystals with an increased vanadium content. Direct evidence that the additional sites k = (1/3 1/3 1/3) 2π/a (k is the wave vector and a is cubic unit cell parameter) observed by neutron scattering in the crystals, in the case when they belong to mutually penetrated rotated sublattices, contain a superstructure contribution formed by short-wave deformation, is obtained for the first time. This structure state is determined as a pretransition to the concentration fcc–hcp phase transformation, and the basis functions that allow one to analyze atomic displacements, the correlation between which create distortion-type superstructures, are indicated for the transition through one-arm channel, considering the transitions by the star of wave vector k{sub 5} of the fcc lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Microstructure of Si Crystals Subjected to Irradiation with High-Energy H{sup +} Ions and Heat Treatment by High-Resolution Three-Crystal X-Ray Diffraction and Transmission Electron Microscopy

The structural features of the formation of radiation defects in proton-implanted layers of silicon plates during their heat treatment have been studied. New data on the nature, the characteristics, and the microdefect concentration in Si crystals irradiated with protons with energies 100 + 200 + 300 keV with the total dose 2 × 10{sup 16} cm{sup –2} and the evolution of the defect structure during heat treatment have been obtained by high-resolution three-crystal X-ray diffraction and transmission electron microscopy over wide temperature range from 200 to 1100°C.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Colloidal plasmonic DNA-origami with photo-switchable chirality in liquid crystals

Photo-responsive nanomaterials hold great promise for realizing information processing devices, micro-machines and biosensors. Scalable assembly of such materials using mesostructured liquids such as liquid crystals remains a challenge due to the poor compatibility of nanostructures and the host medium. Here we demonstrate a new type of colloidal dispersion of plasmonic DNA-origami with photo-switchable chirality in cellulose nanofiber-based liquid crystals. The composite material inherits properties of DNA-origami plasmonic nanostructures, so that the composite’s chirality can be erased by ultraviolet light and recovered by visible light. Here, the cellulose nanofibers provide a liquid crystalline host with weak optical birefringence, which barely affects the polarization of the incident light, so that the response is dominated by circular dichroism of uniformly dispersed plasmonic nanostructures. Our approach may serve as a new platform for scalable assembling DNA origami-templated nanomaterials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Sub-Micrometer Zeolite Films on Gold-Coated Silicon Wafers with Single-Crystal-Like Dielectric Constant and Elastic Modulus

A low-temperature synthesis coupled with mild activation produces zeolite films exhibiting low dielectric constant (low-k) matching the theoretically predicted and experimentally measured values for single crystals. This synthesis and activation method allows for the fabrication of a device consisting of a b-oriented film of the pure-silica zeolite MFI (silicalite-1) supported on a gold-coated silicon wafer. The zeolite seeds are assembled by a manual assembly process and subjected to optimized secondary growth conditions that do not cause corrosion of the gold underlayer, while strongly promoting in-plane growth. The traditional calcination process is replaced with a non-thermal photochemical activation to ensure preservation of an intact gold layer. The dielectric constant (k), obtained through measurement of electrical capacitance in a metal-insulator-metal configuration, highlights the ultralow k approximate to 1.7 of the synthetized films, which is among the lowest values reported for an MFI film. There is large improvement in elastic modulus of the film (E approximate to 54 GPa) over previous reports, potentially allowing for integration into silicon wafer processing technology.

Tiriolo, Raffaele↗