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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Pressure-induced densification in GeO{sub 2} glass: A transmission x-ray microscopy study

Nanoscale transmission x-ray microscopy measurements have been performed to determine the effect of pressure (P) on the volume (V) change in GeO{sub 2} glass up to 38.5 GPa. The P-V data show a continuous increase upon compression, indicating that the density-driven structural transformation is a gradual process. Over the pressure range studied, a transition is observed at approximately 10–13 GPa, where the material displays distinct compression behaviors. The pressure-induced densification that involves the coordination number change has been discussed. Using this newly developed high-pressure imaging technique with tens of nanometer resolution, we have provided a direct and unequivocal way for measuring density of amorphous materials to much higher pressures with accuracy rivaling x-ray diffraction of crystalline solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effects of boron-nitride substrates on Stone-Wales defect formation in graphene: An ab initio molecular dynamics study

Ab initio molecular dynamics simulations are performed to investigate the effects of a boron nitride (BN) substrate on Stone-Wales (SW) defect formation and recovery in graphene. It is found that SW defects can be created by an off-plane recoil atom that interacts with the BN substrate. A mechanism with complete bond breakage for formation of SW defects in suspended graphene is also revealed for recoils at large displacement angles. In addition, further irradiation can result in recovery of the SW defects through a bond rotation mechanism in both graphene and graphene/BN, and the substrate has little effect on the recovery process. This study indicates that the BN substrate enhances the irradiation resistance of graphene.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Pressure-induced phase transitions in rubidium azide: Studied by in-situ x-ray diffraction

We present the in-situ X-ray diffraction studies of RbN{sub 3} up to 42.0 GPa at room temperature to supplement the high pressure exploration of alkali azides. Two pressure-induced phase transitions of α-RbN{sub 3} → γ-RbN{sub 3} → δ-RbN{sub 3} were revealed at 6.5 and 16.0 GPa, respectively. During the phase transition of α-RbN{sub 3} → γ-RbN{sub 3}, lattice symmetry decreases from a fourfold to a twofold axis accompanied by a rearrangement of azide anions. The γ-RbN{sub 3} was identified to be a monoclinic structure with C2/m space group. Upon further compression, an orthogonal arrangement of azide anions becomes energetically favorable for δ-RbN{sub 3}. The compressibility of α-RbN{sub 3} is anisotropic due to the orientation of azide anions. The bulk modulus of α-RbN{sub 3} is 18.4 GPa, quite close to those of KN{sub 3} and CsN{sub 3}. By comparing the phase transition pressures of alkali azides, their ionic character is found to play a key role in pressure-induced phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Optical, ferroelectric, and piezoresponse force microscopy studies of pulsed laser deposited Aurivillius Bi₅FeTi₃O₁₅ thin films

Bi₅FeTi₃O₁₅ (BFTO) based Aurivillius ferroelectric thin films were fabricated on strontium ruthanate coated amorphous fused silica substrates using pulsed laser deposition technique. Optical, ferroelectric, and piezoresponse properties of these thin films were investigated. The estimated refractive index (n) and extinction coefficient (k) for these films were in the range from 2.40 to 2.59 and 0.012 to 0.19, respectively. The bandgap of the BFTO thin layers was estimated to be 2.88 eV. Domain switching and hysteresis loops of BFTO films were studied utilizing piezoresponse force microscopy (PFM). The measured apparent polarization (P{sub r}) and coercive field (E{sub c}) for the samples were 20 μC/cm² and 250 kV/cm, respectively. The amplitude and phase hysteresis curves obtained from PFM characterization reveal that these films can be switched below 5 V. These results suggest that BFTO in thin film form is a promising material for photo ferroelectric and optoelectronic devices applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electronic structure of C and N co-doped TiO{sub 2}: A combined hard x-ray photoemission spectroscopy and density functional theory study

We have studied the electronic structure of C and N co-doped TiO{sub 2} using hard x-ray photoelectron spectroscopy and first-principles density functional theory calculations. Our results reveal overlap of the 2p states of O, N, and C in the system which shifts the valence band maximum towards the Fermi level. Combined with optical data we show that co-doping is an effective route for band gap reduction in TiO{sub 2}. Comparison of the measured valence band with theoretical photoemission density of states reveals the possibility of C on Ti and N on O site.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study

We propose a systematic and simulation-free strategy for coarse graining of homopolymer melts, where each chain of N{sub m} monomers is uniformly divided into N segments, with the spatial position of each segment corresponding to the center-of-mass of its monomers. We use integral-equation theories suitable for the study of equilibrium properties of polymers, instead of many-chain molecular simulations, to obtain the structural and thermodynamic properties of both original and coarse-grained (CG) systems, and quantitatively examine how the effective pair potentials between CG segments and the thermodynamic properties of CG systems vary with N. Our systematic and simulation-free strategy is much faster than those using many-chain simulations, thus effectively solving the transferability problem in coarse graining, and provides the quantitative basis for choosing the appropriate N-values. It also avoids the problems caused by finite-size effects and statistical uncertainties in many-chain simulations. Taking the simple hard-core Gaussian thread model [K. S. Schweizer and J. G. Curro, Chem. Phys. 149, 105 (1990)] as the original system, we demonstrate our strategy applied to structure-based coarse graining, which is quite general and versatile, and compare in detail the various integral-equation theories and closures for coarse graining. Our numerical results show that the effective CG potentials for various N and closures can be collapsed approximately onto the same curve, and that structure-based coarse graining cannot give thermodynamic consistency between original and CG systems at any N < N{sub m}.

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

Plasma wakefield acceleration studies using the quasi-static code WAKE

The quasi-static code WAKE [P. Mora and T. Antonsen, Phys. Plasmas 4, 217 (1997)] is upgraded to model the propagation of an ultra-relativistic charged particle beam through a warm background plasma in plasma wakefield acceleration. The upgraded code is benchmarked against the full particle-in-cell code OSIRIS [Hemker et al., Phys. Rev. Spec. Top. Accel. Beams 3, 061301 (2000)] and the quasi-static code QuickPIC [Huang et al., J. Comput. Phys. 217, 658 (2006)]. The effect of non-zero plasma temperature on the peak accelerating electric field is studied for a two bunch electron beam driver with parameters corresponding to the plasma wakefield acceleration experiments at Facilities for Accelerator Science and Experimental Test Beams. It is shown that plasma temperature does not affect the energy gain and spread of the accelerated particles despite suppressing the peak accelerating electric field. The role of plasma temperature in improving the numerical convergence of the electric field with the grid resolution is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Control of thermal gradient using thermoelectric coolers for study of thermal effects

Thermoelectric coolers based on the Peltier effect have been utilized to control temperature gradient to study thermal effects in both bulk and thin film samples. The temperature gradient is controlled by two coolers and the polarity of the thermal gradient can be reversed by reversing an electric driven voltage. With appropriate controlled thermal gradient using this technique, the Nernst and the Seebeck effects can be measured in both bulk and thin film samples free of spurious contributions. In an arbitrary direction of thermal gradient, the Seebeck and the Nernst components can be decomposed from the measured signal based on the symmetry of the effects in a magnetic field.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Phonon dynamics and Urbach energy studies of MgZnO alloys

The Mg{sub x}Zn{sub 1−x}O alloy system is emerging as an environmentally friendly choice in ultraviolet lighting and sensor technologies. Knowledge of defects which impact their optical and material properties is a key issue for utilization of these alloys in various technologies. The impact of phase segregation, structural imperfections, and alloy inhomogeneities on the phonon dynamics and electronic states of Mg{sub x}Zn{sub 1−x}O thin films were studied via selective resonant Raman scattering (SRRS) and Urbach analyses, respectively. A series of samples with Mg composition from 0–68% were grown using a sputtering technique, and the optical gaps were found to span a wide UV range of 3.2–5.8 eV. The extent of the inherent phase segregation was determined via SRRS using two UV-laser lines to achieve resonance with the differing optical gaps of the embedded cubic and wurtzite structural domains. The occurrence of Raman scattering from cubic structures is discussed in terms of relaxation of the selection rules due to symmetry breaking by atomic substitutions. The Raman linewidth and Urbach energy behavior indicate the phase segregation region occurs in the range of 47–66% Mg. Below the phase segregation, the longitudinal optical phonons are found to follow the model of one-mode behavior. The phonon decay model of Balkanski et al. indicates that the major contributor to Raman linewidth arises from the temperature-independent term attributed to structural defects and alloy inhomogeneity, while the contribution from anharmonic decay is relatively small. Moreover, a good correlation between Urbach energy and Raman linewidth was found, implying that the underlying crystal dynamics affecting the phonons also affect the electronic states. Furthermore, for alloys with low Mg composition structural defects are dominant in determining the alloy properties, while at higher compositions alloy inhomogeneity cannot be neglected.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Active and passive kink mode studies in a tokamak with a movable ferromagnetic wall

High-resolution active and passive kink mode studies are conducted in a tokamak with an adjustable ferromagnetic wall near the plasma surface. Ferritic tiles made from 5.6 mm thick Hiperco{sup ®} 50 alloy have been mounted on the plasma-facing side of half of the in-vessel movable wall segments in the High Beta Tokamak-Extended Pulse device [D. A. Maurer et al., Plasma Phys. Controlled Fusion 53, 074016 (2011)] in order to explore ferritic resistive wall mode stability. Low-activation ferritic steels are a candidate for structural components of a fusion reactor, and these experiments examine MHD stability of plasmas with nearby ferromagnetic material. Plasma-wall separation for alternating ferritic and non-ferritic wall segments is adjusted between discharges without opening the vacuum vessel. Amplification of applied resonant magnetic perturbations and plasma disruptivity are observed to increase when the ferromagnetic wall is close to plasma surface instead of the standard stainless steel wall. Rapidly rotating m/n=3/1 external kink modes have higher growth rates with the nearby ferritic wall. Feedback suppression of kinks is still as effective as before the installation of ferritic material in vessel, in spite of increased mode growth rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Examination of electronic structure differences between CIGSSe and CZTSSe by photoluminescence study

In this paper, we elaborate on the interpretation and use of photoluminescence (PL) measurements as they relate to the “donor/acceptor” and “electrostatic potential fluctuations” models for compensated semiconductors. Low-temperature (7 K) PL measurements were performed on high-efficiency Cu(In,Ga)(S,Se){sub 2} and two Cu{sub 2}ZnSn(S,Se){sub 4} solar cells with high- and low-S/(S + Se) ratio, all fabricated by a hydrazine solution-processing method. From excitation-dependent PL, the total defect density (which include radiative and non-radiative defects) within the band gap (E{sub g}) was estimated for each material and the consequent depth of the electrostatic potential fluctuation (γ) was calculated. The quasi-donor-acceptor pair (QDAP) density was estimated from the blue-shift magnitude of the QDAP PL peak position in power-dependent PL spectra. As a further verification, we show that the slope of the lifetime as a function of photon energies (dτ/dE) is consistent with our estimate for the magnitude of γ. Lastly, the energetic depth of the QDAP defects is examined by studying the spectral evolution of the PL as a function of temperature. The shallow defect levels in CIGSSe resulted in a significant blue-shift of the PL peak with temperature, whereas no obvious shift was observed for either CZTSSe sample, indicating an increase in the depth of the defects. Further improvement on Cu{sub 2}ZnSn(S,Se){sub 4} solar cell should focus on reducing the sub-E{sub g} defect density and avoiding the formation of deep defects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Magnetic flux studies in horizontally cooled elliptical superconducting cavities

Previous studies on magnetic flux expulsion as a function of cooldown procedures for elliptical superconducting radio frequency (SRF) niobium cavities showed that when the cavity beam axis is placed parallel to the helium cooling flow and sufficiently large thermal gradients are achieved, all magnetic flux could be expelled and very low residual resistance could be achieved. In this paper, we investigate flux trapping for the case of resonators positioned perpendicularly to the helium cooling flow, which is more representative of how SRF cavities are cooled in accelerators and for different directions of the applied magnetic field surrounding the resonator. We show that different field components have a different impact on the surface resistance, and several parameters have to be considered to fully understand the flux dynamics. A newly discovered phenomenon of concentration of flux lines at the cavity top leading to temperature rise at the cavity equator is presented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Theoretical spectroscopy study of the low-lying electronic states of UX and UX{sup +}, X = F and Cl

Spectroscopic constants (T{sub e}, r{sub e}, B{sub 0}, ω{sub e}, and ω{sub e}x{sub e}) have been calculated for the low-lying electronic states of UF, UF{sup +}, UCl, and UCl{sup +} using complete active space 2nd-order perturbation theory (CASPT2), with a series of correlation consistent basis sets. The latter included those based on both pseudopotential (PP) and all-electron Douglas-Kroll-Hess Hamiltonians for the U atom. Spin orbit (SO) effects were included a posteriori using the state interacting method using both PP and Breit Pauli (BP) operators, as well as from exact two-component methods for U{sup +} and UF{sup +}. Complete basis set (CBS) limits were obtained by extrapolation where possible and the PP and BP calculations were compared at their respective CBS limits. The PP-based method was shown to be reliable in calculating spectroscopic constants, in particular when using the state interacting method with CASPT2 energies (SO-CASPT2). The two component calculations were limited by computational resources and could not include electron correlation from the nominally closed shell 6s and 6p orbitals of U. UF and UCl were both calculated to have Ω = 9/2 ground states. The first excited state of UCl was calculated to be an Ω = 7/2 state at 78 cm{sup −1} as opposed to the same state at 435 cm{sup −1} in UF, and the other low-lying states of UCl showed a similar compression relative to UF. Likewise, UF{sup +} and UCl{sup +} both have Ω = 4 ground states and the manifold of low-lying excited Ω = 3, 2, 1, 0 states was energetically closer together in UCl{sup +} than in UF{sup +}, ranging up to 776 cm{sup −1} in UF{sup +} and only 438 cm{sup −1} in UCl{sup +}. As in previous studies, the final PP-based SO-CASPT2 results for UF{sup +} and UF agree well with experiment and are expected to be predictive for UCl and UCl{sup +}, which are reported here for the first time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗