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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 OSTI2014

A fixed-node Diffusion Monte Carlo study of the 1,2,3-tridehydrobenzene triradical

The electronic structure of 1,2,3-tridehydrobenzene was investigated using quantum Monte Carlo methods. The radical contains two low-lying electronic states that are nearly degenerate adiabatically (within 2 kcal/mol separation), according to previous coupled cluster calculations. We performed Diffusion Monte Carlo (DMC) calculations starting from Multi-Reference Configuration Interaction (MRCI) trial wavefunctions, with a complete active space (CAS) containing 9 electrons in 9 orbitals, CAS(9,9). Our converged DMC results are in close agreement with the best coupled-cluster results, and further strengthen the assignment of a {sup 2}A{sub 1} ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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

First-principles study of vacancy-assisted impurity diffusion in ZnO

Group-III elements act as donors in ZnO when incorporated on the Zn site. Their incorporation and behavior upon annealing is governed by diffusion, which proceeds mainly through a vacancy-assisted process. We report first-principles calculations for the migration of Al, Ga, and In donors in ZnO, based on density functional theory using a hybrid functional. From the calculated migration barriers and formation energies, we determine diffusion activation energies and estimate annealing temperatures. Impurity-vacancy binding energies and migration barriers decrease from Al to In. Activation energies for vacancy-assisted diffusion are lowest for In and highest for Al.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Boron Doped diamond films as electron donors in photovoltaics: An X-ray absorption and hard X-ray photoemission study

Highly boron-doped diamond films are investigated for their potential as transparent electron donors in solar cells. Specifically, the valence band offset between a diamond film (as electron donor) and Cu(In,Ga)Se₂ (CIGS) as light absorber is determined by a combination of soft X-ray absorption spectroscopy and hard X-ray photoelectron spectroscopy, which is more depth-penetrating than standard soft X-ray photoelectron spectroscopy. In addition, a theoretical analysis of the valence band is performed, based on GW quasiparticle band calculations. The valence band offset is found to be small: VBO=VBM{sub CIGS} – VBM{sub diamond}=0.3 eV±0.1 eV at the CIGS/Diamond interface and 0.0 eV±0.1 eV from CIGS to bulk diamond. These results provide a promising starting point for optimizing the band offset by choosing absorber materials with a slightly lower valence band maximum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A parametric study of the drift-tearing mode using an extended-magnetohydrodynamic model

The linear, collisional, constant-ψ drift-tearing mode is analyzed for different regimes of the plasma-β, ion-skin-depth parameter space with an unreduced, extended-magnetohydrodynamic model. Here, new dispersion relations are found at moderate plasma β and previous drift-tearing results are classified as applicable at small plasma β.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

A complex guided spectral transform Lanczos method for studying quantum resonance states

A complex guided spectral transform Lanczos (cGSTL) algorithm is proposed to compute both bound and resonance states including energies, widths, and wavefunctions. The algorithm comprises of two layers of complex-symmetric Lanczos iterations. A short inner layer iteration produces a set of complex formally orthogonal Lanczos polynomials. They are used to span the guided spectral transform function determined by a retarded Green operator. An outer layer iteration is then carried out with the transform function to compute the eigen-pairs of the system. The guided spectral transform function is designed to have the same wavefunctions as the eigenstates of the original Hamiltonian in the spectral range of interest. Therefore, the energies and/or widths of bound or resonance states can be easily computed with their wavefunctions or by using a root-searching method from the guided spectral transform surface. The new cGSTL algorithm is applied to bound and resonance states of HO{sub 2}, and compared to previous calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Microturbulence studies of pulsed poloidal current drive discharges in the reversed field pinch

Experimental discharges with pulsed poloidal current drive (PPCD) in the Madison Symmetric Torus reversed field pinch are investigated using a semi-analytic equilibrium model in the gyrokinetic turbulence code GENE. PPCD cases, with plasma currents of 500 kA and 200 kA, exhibit a density-gradient-driven trapped electron mode (TEM) and an ion temperature gradient mode, respectively. Relative to expectations of tokamak core plasmas, the critical gradients for the onset of these instabilities are found to be greater by roughly a factor of the aspect ratio. A significant upshift in the nonlinear TEM transport threshold, previously found for tokamaks, is confirmed in nonlinear reversed field pinch simulations and is roughly three times the threshold for linear instability. The simulated heat fluxes can be brought in agreement with measured diffusivities by introducing a small, resonant magnetic perturbation, thus modeling the residual fluctuations from tearing modes. These fluctuations significantly enhance transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

An auxiliary-field quantum Monte Carlo study of the chromium dimer

The chromium dimer (Cr{sub 2}) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual potential energy curve (PEC), is emblematic of the competing tendencies and delicate balance found in many strongly correlated materials. We present an accurate calculation of the PEC and ground state properties of Cr{sub 2}, using the auxiliary-field quantum Monte Carlo (AFQMC) method. Unconstrained, exact AFQMC calculations are first carried out for a medium-sized but realistic basis set. Elimination of the remaining finite-basis errors and extrapolation to the complete basis set limit are then achieved with a combination of phaseless and exact AFQMC calculations. Final results for the PEC and spectroscopic constants are in excellent agreement with experiment.

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

Off-stoichiometric silver antimony telluride: An experimental study of transport properties with intrinsic and extrinsic doping

AgSbTe{sub 2} is a thermoelectric semiconductor with an intrinsically low thermal conductivity and a valence band structure that is favorable to obtaining a high thermoelectric figure of merit zT. It also has a very small energy gap Eg ∼ 7.6 ± 3 meV. As this gap is less than the thermal excitation energy at room temperature, near-intrinsic AgSbTe{sub 2} is a two carrier system having both holes (concentration p) and electrons (n). Good thermoelectric performance requires heavy p-type doping (p > > n). This can be achieved with native defects or with extrinsic doping, e.g. with transition metal element. The use of defect doping is complicated by the fact that many of the ternary Ag-Sb-Te and pseudo-binary Sb{sub 2}Te{sub 3}-Ag{sub 2}Te phase diagrams are contradictory. This paper determines the compositional region most favorable to creating a single phase material. Through a combination of intrinsic and extrinsic doping, values of zT > 1 are achieved, though not on single-phased material. Additionally, we show that thermal conductivity is not affected by defects, further demonstrating that the low lattice thermal conductivity of I-V-VI{sub 2} materials is due to an intrinsic mechanism, insensitive to changes in defect structure.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Photoelectron spectroscopy and theoretical studies of gaseous uranium hexachlorides in different oxidation states: UCl{sub 6}{sup q−} (q = 0–2)

Uranium chlorides are important in actinide chemistry and nuclear industries, but their chemical bonding and many physical and chemical properties are not well understood yet. Here, we report the first experimental observation of two gaseous uranium hexachloride anions, UCl{sub 6}{sup −} and UCl{sub 6}{sup 2−}, which are probed by photoelectron spectroscopy in conjunction with quantum chemistry calculations. The electron affinity of UCl{sub 6} is measured for the first time as +5.3 eV; its second electron affinity is measured to be +0.60 eV from the photoelectron spectra of UCl{sub 6}{sup 2−}. We observe that the detachment cross sections of the 5f electrons are extremely weak in the visible and UV energy ranges. It is found that the one-electron one-determinental molecular orbital picture and Koopmans’ theorem break down for the strongly internally correlated U-5f{sup 2} valence shell of tetravalent U{sup +4} in UCl{sub 6}{sup 2−}. The calculated adiabatic and vertical electron detachment energies from ab initio calculations agree well with the experimental observations. Electronic structure and chemical bonding in the uranium hexachloride species UCl{sub 6}{sup 2−} to UCl{sub 6} are discussed as a function of the oxidation state of U.

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

An in-situ neutron diffraction study of a multi-phase transformation and twinning-induced plasticity steel during cyclic loading

In-situ neutron diffraction during cyclic tension-compression loading (∼+3.5% to −2.8%) of a 17Mn-3Al-2Si-1Ni-0.06C steel that exhibits concurrent transformation and twinning -induced plasticity effects indicated a significant contribution of intragranular back stresses to the observed Bauschinger effect. Rietveld analysis revealed a higher rate of martensitic transformation during tension compared to compression. Throughout cycling, α′-martensite exhibited the highest phase strains such that it bears an increasing portion of the macroscopic load as its weight fraction evolves. On the other hand, the ε-martensite strain remained compressive as it accommodated most of the internal strains caused by the shape misfit associated with the γ→ε and/or ε→α′ transformations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The study of the transition regime between slab and mixed slab-toroidal electron temperature gradient modes in a basic experiment

Electron temperature gradient (ETG) modes are suspected sources of anomalous electron thermal transport in magnetically confined plasmas as in tokamaks. Prior work in the Columbia Linear Machine (CLM) has been able to produce and identify slab ETG modes in a slab geometry [Wei et al., Phys. Plasmas 17, 042108 (2010)]. Now by modifying CLM to introduce curvature to the confining axial magnetic field, we have excited mixed slab-toroidal modes. Linear theory predicts a transition between slab and toroidal ETG modes when (k{sub ∥}R{sub c})/(k{sub y}ρ) ∼1 [J. Kim and W. Horton, Phys. Fluids B 3, 1167 (1991)]. We observe changes in the mode amplitude for levels of curvature R{sub c}{sup −1}≪(k{sub ∥,slab})/(k{sub ⊥}ρ) , which may be explained by reductions in k{sub ∥} in the transition from slab to mixed slab-toroidal modes, as also predicted by theory. We present mode amplitude scaling as a function of magnetic field curvature. Over the range of curvature available in CLM experimentally we find a modest increase in saturated ETG potential fluctuations (∼1.5×), and a substantial increase in the power density of individual mode peaks (∼4–5×)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Ba{sub 2}TeO as an optoelectronic material: First-principles study

The band structure, optical, and defects properties of Ba{sub 2}TeO are systematically investigated using density functional theory with a view to understanding its potential as an optoelectronic or transparent conducting material. Ba{sub 2}TeO crystallizes with tetragonal structure (space group P4/nmm) and with a 2.93 eV optical bandgap [Besara et al., J. Solid State Chem. 222, 60 (2015)]. We find relatively modest band masses for both electrons and holes suggesting applications. Optical properties show infrared-red absorption when doped. This could potentially be useful for combining wavelength filtering and transparent conducting functions. Furthermore, our defect calculations show that Ba{sub 2}TeO is intrinsically p-type conducting under Ba-poor condition. However, the spontaneous formation of the donor defects may constrain the p-type transport properties and would need to be addressed to enable applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Gyrokinetic studies of trapped electron mode turbulence in the Helically Symmetric eXperiment stellarator

Gyrokinetic simulations of plasma microturbulence in the Helically Symmetric eXperiment are presented. Using plasma profiles relevant to experimental operation, four dominant drift wave regimes are observed in the ion wavenumber range, which are identified as different flavors of density-gradient-driven trapped electron modes. For the most part, the heat transport exhibits properties associated with turbulence driven by these types of modes. Additionally, long-wavelength, radially localized, nonlinearly excited coherent structures near the resonant central flux surface, not predicted by linear simulations, can further enhance flux levels. Integrated heat fluxes are compatible with experimental observations in the corresponding density gradient range. Despite low shearing rates, zonal flows are observed to regulate turbulence but can be overwhelmed at higher density gradients by the long-wavelength coherent structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

A rotational and axial motion system load frame insert for in situ high energy x-ray studies

High energy x-ray characterization methods hold great potential for gaining insight into the behavior of materials and providing comparison datasets for the validation and development of mesoscale modeling tools. A suite of techniques have been developed by the x-ray community for characterizing the 3D structure and micromechanical state of polycrystalline materials; however, combining these techniques with in situ mechanical testing under well characterized and controlled boundary conditions has been challenging due to experimental design requirements, which demand new high-precision hardware as well as access to high-energy x-ray beamlines. We describe the design and performance of a load frame insert with a rotational and axial motion system that has been developed to meet these requirements. An example dataset from a deforming titanium alloy demonstrates the new capability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

On sulfur core level binding energies in thiol self-assembly and alternative adsorption sites: An experimental and theoretical study

Characteristic core level binding energies (CLBEs) are regularly used to infer the modes of molecular adsorption: orientation, organization, and dissociation processes. Here, we focus on a largely debated situation regarding CLBEs in the case of chalcogen atom bearing molecules. For a thiol, this concerns the case when the CLBE of a thiolate sulfur at an adsorption site can be interpreted alternatively as due to atomic adsorption of a S atom, resulting from dissociation. Results of an investigation of the characteristics of thiol self-assembled monolayers (SAMs) obtained by vacuum evaporative adsorption are presented along with core level binding energy calculations. Thiol ended SAMs of 1,4-benzenedimethanethiol (BDMT) obtained by evaporation on Au display an unconventional CLBE structure at about 161.25 eV, which is close to a known CLBE of a S atom on Au. Adsorption and CLBE calculations for sulfur atoms and BDMT molecules are reported and allow delineating trends as a function of chemisorption on hollow, bridge, and atop sites and including the presence of adatoms. These calculations suggest that the 161.25 eV peak is due to an alternative adsorption site, which could be associated to an atop configuration. Therefore, this may be an alternative interpretation, different from the one involving the adsorption of atomic sulfur resulting from the dissociation process of the S–C bond. Calculated differences in S(2p) CLBEs for free BDMT molecules, SH group sulfur on top of the SAM, and disulfide are also reported to clarify possible errors in assignments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗