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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 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Electronic structure, magnetic properties, and magnetostructural transformations in rare earth dialuminides

We report electronic structure, magnetic properties, and magnetostructural transformations of selected rare earth dialuminides calculated by using local spin density approximation (LSDA), including the Hubbard U parameter (LSDA + U) approach. Total energy calculations show that CeAl{sub 2} and EuAl{sub 2} adopt antiferromagnetic (AFM) ground states, while dialuminides formed by other magnetic lanthanides have ferromagnetic (FM) ground states. The comparison of theoretical and experimental magnetic moments of CeAl{sub 2} indicates that the 4f orbital moment of Ce in CeAl{sub 2} is quenched. Theoretical calculations confirm that Eu in EuAl{sub 2} and Yb in YbAl{sub 2} are divalent. PrAl{sub 2} exhibits a tetragonal distortion near FM transition. HoAl{sub 2} shows a first order magnetostructural transition while DyAl{sub 2} shows a second order transformation below magnetic transition. The dialuminides formed by Nd, Tb, and Er are simple ferromagnets without additional anomalies in the FM state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quasiparticle band structures and thermoelectric transport properties of p-type SnSe

We used density functional and many-body perturbation theory to calculate the quasiparticle band structures and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma phase has an indirect band gap of 0.829 eV, while the Cmcm has a direct band gap of 0.464 eV. Both phases exhibit multiple local band extrema within an energy range comparable to the thermal energy of carriers from the global extrema. We calculated the electronic transport coefficients as a function of doping concentration and temperature for single-crystal and polycrystalline materials to understand the previous experimental measurements. The electronic transport coefficients are highly anisotropic and are strongly affected by bipolar transport effects at high temperature. Our results indicate that SnSe exhibits optimal thermoelectric performance at high temperature when doped in the 10{sup 19}–10{sup 20 }cm{sup −3} range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The hyperfine structure in the rotational spectra of D{sub 2}{sup 17}O and HD{sup 17}O: Confirmation of the absolute nuclear magnetic shielding scale for oxygen

Guided by theoretical predictions, the hyperfine structures of the rotational spectra of mono- and bideuterated-water containing {sup 17}O have been experimentally investigated. To reach sub-Doppler resolution, required to resolve the hyperfine structure due to deuterium quadrupole coupling as well as to spin-rotation (SR) and dipolar spin-spin couplings, the Lamb-dip technique has been employed. The experimental investigation and in particular, the spectral analysis have been supported by high-level quantum-chemical computations employing coupled-cluster techniques and, for the first time, a complete experimental determination of the hyperfine parameters involved was possible. The experimentally determined {sup 17}O spin-rotation constants of D{sub 2}{sup 17}O and HD{sup 17}O were used to derive the paramagnetic part of the corresponding nuclear magnetic shielding constants. Together with the computed diamagnetic contributions as well as the vibrational and temperature corrections, the latter constants have been employed to confirm the oxygen nuclear magnetic shielding scale, recently established on the basis of spin-rotation data for H{sub 2}{sup 17}O [Puzzarini et al., J. Chem. Phys. 131, 234304 (2009)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Study of structural and electronic properties of ScN and ScAs in rocksalt and zincblende structure: A DFT approach

In this paper, we have studied the structural and electronic properties of ScN and ScAs in zincblende (ZB) and rocksalt (RS) phases. We have employed the full potential linearized augmented plane wave (FP-APW) method within the density functional theory (DFT). Generalized gradient approximation (GGA), due to Perdew-Burke-Ernzerhof (PBE) has been used to estimate the exchange-correlation functional. Our band structure results for ScN shows the metallic nature, whereas ScAs shows the semiconducting behavior. The obtained results are in excellent agreement with earlier reported data.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Extended x-ray absorption fine structure spectroscopy and x-ray absorption near edge spectroscopy study of aliovalent doped ceria to correlate local structural changes with oxygen vacancies clustering

This study provides atomic scale insight to understand the role of aliovalent dopants on oxygen vacancies clustering and dissociation mechanism in ceria system in order to enhance the performance of oxy-ion conductor. Dopants induced microscale changes in ceria are probed by extended X-ray absorption fine structure spectroscopy, X-ray absorption near edge spectra, and Raman spectroscopy. The results are explored to establish a correlation between atomic level structural changes (coordination number, interatomic spacing) → formation of dimer and trimer type cation-oxygen vacancies defect complex (intrinsic and extrinsic) → dissociation of oxygen vacancies from defect cluster → ionic conductivity temperature. It is a strategic approach to understand key physics of ionic conductivity mechanism in order to reduce operating temperature of electrolytes for intermediate temperature (300–450 °C) electrochemical devices for the first time.

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

Size effects on the structural, electronic, and optical properties of (5,0) finite-length carbon nanotube: An ab-initio electronic structure study

We use density functional computations to study the zero temperature structural, electronic, magnetic, and optical properties of (5,0) finite carbon nanotubes (FCNT), with length in the range of 4–44 Å. It is found that the structural and electronic properties of (5,0) FCNTs, in the ground state, converge at a length of about 30 Å, while the excited state properties exhibit long-range edge effects. We discuss that curvature effects enhance energy gap of FCNTs, in contrast to the known trend in the periodic limit. It is seen that compensation of curvature effects in two special small sizes may give rise to spontaneous magnetization. The obtained cohesive energies provide some insights into the effects of environment on the growth of FCNTs. The second-order difference of the total energies reveals an important magic size of about 15 Å. The optical and dynamical magnetic responses of the FCNTs to polarized electromagnetic pulses are studied by time dependent density functional theory. The results show that the static and dynamic magnetic properties mainly come from the edge carbon atoms. The optical absorption properties are described in terms of local field effects and characterized by Casida linear response method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structure and energetics of nanotwins in cubic boron nitrides

Recently, nanotwinned cubic boron nitrides (NT c-BN) have demonstrated extraordinary leaps in hardness. However, an understanding of the underlying mechanisms that enable nanotwins to give orders of magnitude increases in material hardness is still lacking. Here, using transmission electron microscopy, we report that the defect density of twin boundaries depends on nanotwin thickness, becoming defect-free, and hence more stable, as it decreases below 5 nm. Using ab initio density functional theory calculations, we reveal that the Shockley partials, which may dominate plastic deformation in c-BNs, show a high energetic barrier. We also report that the c-BN twin boundary has an asymmetrically charged electronic structure that would resist migration of the twin boundary under stress. These results provide important insight into possible nanotwin hardening mechanisms in c-BN, as well as how to design these nanostructured materials to reach their full potential in hardness and strength.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Structure and permeation mechanism of a mammalian urea transporter

As an adaptation to infrequent access to water, terrestrial mammals produce urine that is hyperosmotic to plasma. To prevent osmotic diuresis by the large quantity of urea generated by protein catabolism, the kidney epithelia contain facilitative urea transporters (UTs) that allow rapid equilibration between the urinary space and the hyperosmotic interstitium. Here we report the first X-ray crystal structure of a mammalian UT, UT-B, at a resolution of 2.36 {angstrom}. UT-B is a homotrimer and each protomer contains a urea conduction pore with a narrow selectivity filter. Structural analyses and molecular dynamics simulations showed that the selectivity filter has two urea binding sites separated by an approximately 5.0 kcal/mol energy barrier. Functional studies showed that the rate of urea conduction in UT-B is increased by hypoosmotic stress, and that the site of osmoregulation coincides with the location of the energy barrier.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2011

Momentum-space electronic structures and charge orders of the high-temperature superconductors Ca 2-x Na x CuO₂Cl₂ and Bi₂Sr₂CaCu₂O 8+δ

We study the electronic structure of Ca 2-x Na x CuO₂Cl₂ and Bi₂Sr₂CaCu₂O 8+δ samples in a wide range of doping, using angle-resolved photoemission spectroscopy, with emphasis on the Fermi surface (FS) in the near antinodal region. The “nesting wave vector,” i.e., the wave vector that connects two nearly flat pieces of the FS in the antinodal region, reveals a universal monotonic decrease in magnitude as a function of doping. Comparing our results to the charge order recently observed by scanning tunneling spectroscopy (STS), we conclude that the FS nesting and the charge order pattern seen in STS do not have a direct relationship. Therefore, the charge order likely arises due to strong-correlation physics rather than FS nesting physics

Meng, Jian-Qiao↗
DOE OSTI2012

Structure and properties of Fe-modified Na[subscript 0.5]Bi[subscript 0.5]TiO[subscript 3] at ambient and elevated temperature

Sodium bismuth titanate (NBT) ceramics are among the most promising lead-free materials for piezoelectric applications. This work reports the crystal structure and phase evolution of NBT and Fe-modified NBT (from 0-2 at.% Fe) using synchrotron x-ray diffraction and Raman spectroscopy, at both ambient and elevated temperatures. The crystallographic results are discussed with reference to permittivity and piezoelectric thermal depolarization measurements of the same compositions. Changes in the depolarization temperature due to Fe substitution were detected by Raman spectroscopy and were found to correlate closely with depolarization temperatures obtained from converse piezoelectric coefficient and permittivity measured in situ. The depolarization temperatures obtained from direct piezoelectric coefficient measured ex situ as well as the phase transition temperatures obtained from synchrotron x-ray diffraction were found to be at higher temperatures. The mechanisms underlying the relationship between permittivity and piezoelectric depolarization to structural transitions observed in Raman spectroscopy and x-ray diffraction are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

First-principles studies of the local structure and relaxor behavior of Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 – PbTiO 3 -derived ferroelectric perovskite solid solutions

We have investigated the effect of transition-metal dopants on the local structure of the prototypical 0.75Pb(Mg 1/3 Nb 2/3 )O 3 –0.25PbTiO 3 relaxor ferroelectric. We find that these dopants give rise to very different local structure and other physical properties. For example, when Mg is partially substituted by Cu or Zn, the displacement of Cu or Zn is much larger than that of Mg and is even comparable to that of Nb. The polarization of these systems is also increased, especially for the Cu-doped solution, due to the large polarizability of Cu and Zn. As a result, the predicted maximum dielectric constant temperatures T m are increased. On the other hand, the replacement of a Ti atom with a Mo or Tc atom dramatically decreases the displacements of the cations and the polarization, and thus, the T m values are also substantially decreased. Here, the higher T m cannot be explained by the conventional argument based on the ionic radii of the cations. Furthermore, we find that Cu, Mo, or Tc doping increases the cation displacement disorder. Here, the effect of the dopants on the temperature dispersion ΔT m , which is the change in T m for different frequencies, is also discussed. Our findings lay the foundation for further investigations of unexplored dopants.

25 ENERGY STORAGE↗
DOE OSTI2019

Structural transformation in Ge x S 100–x (10 ≤ x ≤ 40) network glasses: Structural varieties in short-range, medium-range, and nanoscopic scale

Precise x-ray diffraction measurements using high-energy x rays of synchrotron radiation and systematic Raman scattering measurements were carried out for Ge x S 100–x (10 ≤ x ≤ 40) network glasses. The structural models of the network glasses were proposed based on the results. In the stoichiometric composition Ge 33 S 67 , GeS 4 tetrahedral units are connected forming either corner-sharing or edge-sharing structures. In the S-rich glasses, S atoms are inserted between two neighboring GeS 4 tetrahedra, resulting in a flexible floppy network. In a much more S-rich region, some S 8 ring molecules are isolated from the network, and assemble to form a crystal in nanoscopic scale. In this respect, Ge 10 S 90 samples are regarded as crystallized glasses. In the Ge-rich region, the GeS 4 tetrahedra are connected with bridging Ge atoms. The connection makes a new rigid network. Furthermore, the bridging Ge-S bond is weaker than the intratetrahedron bond, and this leads to drastic changes in the optical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quasiparticle self-consistent GW band structures and phase transitions of LiAlO 2 in tetrahedrally and octahedrally coordinated structures

In this work, a first-principles computational study is presented of various phases of LiAlO 2 . The relative total energies and equations of state of the α, β, and γ phases are determined after structural relaxation of each phase. The β and γ tetrahedral phases are found to be very close in energy and lattice volume with the γ phase having the lowest energy. The octahedral α phase is a high-pressure phase and the transition pressure from the γ and β phases to α is determined to be about 1 GPa. The electronic band structures of each phase at their own equilibrium volume are determined using the quasiparticle self-consistent (QS) GW method as well as using the 0.8 Σ approach in which the QS GW self-energy is reduced by a factor of 0.8 to correct for the underscreening of W in QS GW. The effective masses of the band edges and the nature of the band gaps are presented. The lowest energy γ phase is found to have a pseudodirect gap of 7.69 eV. The gap is direct at Γ but corresponds to a dipole forbidden transition. The imaginary part of the dielectric function and the absorption coefficient are calculated in the long-wavelength limit and the random phase approximation, without local field or electron-hole interaction effects for each phase, and their anisotropies are discussed. Si doping on the Al site is investigated as a possible n-type dopant in γ-LiAlO 2 using a 128-atom supercell corresponding to 3.125% Si on the Al sublattice in the generalized gradient approximation and a smaller 16-atom cell with 25% Si in the QS GW approximation. The Si is found to significantly perturb the conduction band and lower the gap but a clearly separated deep donor defect level is not found. However, the donor binding energy is still expected to be relatively deep, on the order of a few tenths eV in the hydrogenic effective mass approximation.

36 MATERIALS SCIENCE↗