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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 1,531 records · Page 85
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Effect of rapid thermal processing on copper precipitation in p/p{sup +} silicon epitaxial wafers with heavily boron-doped substrates

The effect of rapid thermal processing (RTP) on the formation of copper precipitation in p/p{sup +} silicon (Si) epitaxial wafers was systematically investigated by defect etching and optical microscopy. After RTP preannealing at high temperature (1250 °C/60 s, with cooling rate 30 K/s) followed by the 750 °C/8 h + 1050 °C/16 h low-high (L-H) two-step annealing, it was revealed that the bulk microdefects were found only inside the p{sup +} substrate, manifesting no defects generated in the epitaxial layer. However, it was found that the width of denude zone (DZ) in samples only subjected to L-H two-step annealing was narrower than that of epitaxial layer, which meant that oxygen precipitation was formed in epitaxial layer. It can be concluded that RTP was beneficial to the formation of DZ. Additionally, it was found that the width of DZ has a sharp dependence on the introducing temperature of copper contamination, that is, the corresponding equilibrium concentration of interstitial copper in the Si influence the thermodynamics and kinetics process of the formation of copper precipitation significantly.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Rotational defects in cyclotrimethylene trinitramine (RDX) crystals

Cyclotrimethylene trinitramine (RDX) crystalizes in the orthorhombic α-phase at the ambient pressure and temperature. In principle, the point defects commonly found in monatomic crystals, such as vacancies and interstitials, may exist in RDX as well. However, in molecular crystals one encounters additional point defects associated with the distortion of the molecules. A set of rotational defects are described in this article. These are molecules which are located in the proper positions in the crystal but are rotated relative to the molecules in the perfect crystal, and their ring is slightly puckered. The energetic barriers for defect formation and for their annealing back to the perfect crystal configuration are computed using an atomistic model. It is shown that the formation energy of rotational defects is smaller than the vacancy formation energy. Such defects are identified in the cores of dislocations in RDX and hence their concentration in the crystal is expected to increase during plastic deformation. The importance of such point defects is related to their role in phonon scattering and in dislocation-mediated plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Electronic structure of Al- and Ga-doped ZnO films studied by hard X-ray photoelectron spectroscopy

Al- and Ga-doped sputtered ZnO films (AZO, GZO) are semiconducting and metallic, respectively, despite the same electronic valence structure of the dopants. Using hard X-ray photoelectron spectroscopy we observe that both dopants induce a band in the electronic structure near the Fermi level, accompanied by a narrowing of the Zn 3d/O 2p gap in the valence band and, in the case of GZO, a substantial shift in the Zn 3d. Ga occupies substitutional sites, whereas Al dopants are in both substitutional and interstitial sites. The latter could induce O and Zn defects, which act as acceptors explaining the semiconducting character of AZO and the lack of variation in the optical gap. By contrast, mainly substitutional doping is consistent with the metallic-like behavior of GZO.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Radiation damage characterization in reactor pressure vessel steels with nonlinear ultrasound

Nuclear generation currently accounts for roughly 20% of the US baseload power generation. Yet, many US nuclear plants are entering their first period of life extension and older plants are currently undergoing assessment of technical basis to operate beyond 60 years. This means that critical components, such as the reactor pressure vessel (RPV), will be exposed to higher levels of radiation than they were originally intended to withstand. Radiation damage in reactor pressure vessel steels causes microstructural changes such as vacancy clusters, precipitates, dislocations, and interstitial loops that leave the material in an embrittled state. The development of a nondestructive evaluation technique to characterize the effect of radiation exposure on the properties of the RPV would allow estimation of the remaining integrity of the RPV with time. Recent research has shown that nonlinear ultrasound is sensitive to radiation damage. The physical effect monitored by nonlinear ultrasonic techniques is the generation of higher harmonic frequencies in an initially monochromatic ultrasonic wave, arising from the interaction of the ultrasonic wave with microstructural features such as dislocations, precipitates, and their combinations. Current findings relating the measured acoustic nonlinearity parameter to increasing levels of neutron fluence for different representative RPV materials are presented.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

Optical demagnetization in defect-mediated ferromagnetic ZnO:Cu films

Optical demagnetization effect has been observed in a defect-rich ZnO:Cu film. Phenomenally, UV illumination can effectively quench dual-donor oxygen vacancy (V{sub O}) and interstitial zinc (Zn{sub i}) mediated magnetic ordering (90% loss) with carrier recapture in ionized Zn{sub i} (Zn{sub i}{sup 2+} rather than Zn{sub i}{sup +}) traps. The involvement of carriers by means of metal Zn vapor annealing provides a bound carrier related magnetic scenario, stressing a more significant place of bound carrier rather than free carrier. Using light correlated electron spin resonance and magnetic measurements, the magnetic “on” and “off” state can be continuously manipulated via UV light, which is explained by the reversible process of [Cu{sub s}{sup +}/Cu{sub s}{sup 2+}] + Zn{sub i}{sup 2+} ↔ [Cu{sub s}{sup +}, h] + Zn{sub i}{sup +} (s and h denote the substitutional Cu ions on Zn sites in ZnO lattice and hole carrier, respectively). A slow charge-transfer process (∼15 μs) from Zn{sub i}{sup +} bound carriers to [Cu{sub s}{sup +}, h] states determines the unexpected optical demagnetization, well corresponding to control experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Controlling ferromagnetism of (In,Fe)As semiconductors by electron doping

Based on experimental results, using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) method and Monte Carlo simulation, we study the mechanism of ferromagnetic behavior of (In,Fe)As. We show that with doped Be atoms occupying in interstitial sites, chemical pair interactions between atoms and magnetic exchange interactions between Fe atoms change due to electron concentration. Therefore, by controlling the doping process, magnetic behavior of (In,Fe)As is controlled and ferromagnetism is observed in this semiconductor.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electroluminescence from ZnO/Si heterojunctions fabricated by PLD with bias voltage application

Electroluminescence (EL) for ZnO films has been investigated by fabricating n-ZnO/p-Si heterojunctions and changing the VI/II (O/Zn) ratio of the films. In the photoluminescence (PL) spectra, both the near band edge (NBE) emission and the defect-related emission were observed, while in the EL spectra only defect-related emission was observed. The EL spectra were divided into three components: green (550 nm), yellow (618 nm) and red (700 nm) bands; and their intensities were compared. As the VI/II (O/Zn) ratio was increased, the red band emission intensity decreased and the green band emission intensity increased. This implies that the oxygen and the zinc vacancies are related to the red and the green band emissions, respectively. Electron transitions from the conduction band minimum (Ec) to the deep energy levels of these vacancies are suggested to cause the red and the green luminescences while the energy levels of the Zn interstitials are close to the Ec in the band gap and no NBE emission is observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Confirmation of freely rotating H{sub 2} in ZnO

A Raman scattering study of H{sub 2} in ZnO which addresses the formation process, the thermal stability, the interaction with the phonon spectrum, the position in the host lattice, as well as the ortho-para conversion rates is presented. In particular, it is shown that the molecule is practically a free rotator stable up to 700 °C. Furthermore, an ortho-para conversion rate at 79 K was found to be 7.5 h, whereas the back conversion at room temperature occurs within less than 0.5 h. The interstitial site is suggested as the most likely position for the molecule in the ZnO lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Energetics and diffusion of gold in bismuth telluride-based thermoelectric compounds

We investigate experimentally and theoretically the long-term chemical and morphological stability of Au contacts on Bi{sub 2}Te{sub 3}-based materials. Electron microscopy and energy dispersive spectroscopy experiments show that thermal annealing severely degrades the integrity of micron-thick Au films on n-type Bi{sub 2}Te{sub 3}, eventually leading to their complete dissolution. To explain this result, we have used density functional theory to calculate defect formation energies and diffusion barriers of Au within Bi{sub 2}Te{sub 3}. We identify an interstitial binding site consistent with previous reports of (rapid) anisotropic diffusion of Au in Bi{sub 2}Te{sub 3}. We find, however, that substitutional Au has lower formation energies. We suggest that these substitutional defects may be active in our experiments and account for the relatively long time scale of the contact degradation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Silicon nanocrystals with high boron and phosphorus concentration hydrophilic shell—Raman scattering and X-ray photoelectron spectroscopic studies

Boron (B) and phosphorus (P) codoped silicon (Si) nanocrystals, which exhibit very wide range tunable luminescence due to the donor to acceptor transitions and can be dispersed in polar liquids without organic ligands, are studied by Raman scattering and X-ray photoelectron spectroscopies. Codoped Si nanocrystals exhibit a Raman spectrum significantly different from those of intrinsic ones. First, the Raman peak energy is almost insensitive to the size and is very close to that of bulk Si crystal in the diameter range of 2.7 to 14 nm. Second, the peak is much broader than that of intrinsic ones. Furthermore, an additional broad peak, the intensity of which is about 20% of the main peak, appears around 650 cm{sup −1}. The peak can be assigned to local vibrational modes of substitutional B and B-P pairs, B clusters, B-interstitial clusters, etc. in Si crystal. The Raman and X-ray photoelectron spectroscopic studies suggest that a crystalline shell heavily doped with these species is formed at the surface of a codoped Si nanocrystal and it induces the specific properties, i.e., hydrophilicity, high-stability in water, high resistance to hydrofluoric acid, etc.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Trapping helium in Y{sub 2}Ti{sub 2}O{sub 7} compared to in matrix iron: A first principles study

Pyrochlore Y{sub 2}Ti{sub 2}O{sub 7} is a primary precipitate phase in nano-structured ferritic alloys (NFAs) for fission and fusion energy applications. We report a theoretical study for assessing the relative stability of trapping helium in Y{sub 2}Ti{sub 2}O{sub 7} versus in matrix iron. Various defect structures and the associated energies are examined and compared. Results reveal that helium can be deeply trapped in Y{sub 2}Ti{sub 2}O{sub 7} and that the corresponding self-interaction is essentially repulsive. Transmutant helium in NFAs prefers to occupy individual octa-interstitial sites in Y{sub 2}Ti{sub 2}O{sub 7}, before forming small clusters in Y{sub 2}Ti{sub 2}O{sub 7}. Helium partitioning in NFAs depends on the number and dispersion of Y{sub 2}Ti{sub 2}O{sub 7}; and thus initially, bubble formation and growth in iron matrix can be largely suppressed. Charge transfer occurs from helium to neighboring oxygen anions, but not to neighboring metal cations, suggesting a general effectiveness of trapping helium in oxides. Reasons for the ultimate fate of helium to form small nm-scale interface bubbles are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

First-principles study on the interaction of nitrogen atom with α–uranium: From surface adsorption to bulk diffusion

Experimental studies of nitriding on uranium surfaces show that the modified layers provide considerable protection against air corrosion. The bimodal distribution of nitrogen is affected by both its implantation and diffusion, and the diffusion of nitrogen during implantation is also governed by vacancy trapping. In the present paper, nitrogen adsorption, absorption, diffusion, and vacancy trapping on the surface of and in the bulk of α–uranium are studied with a first-principles density functional theory approach and the climbing image nudged elastic band method. The calculated results indicate that, regardless of the nitrogen coverage, a nitrogen atom prefers to reside at the hollow1 site and octahedral (Oct) site on and below the surface, respectively. The lowest energy barriers for on-surface and penetration diffusion occur at a coverage of 1/2 monolayer. A nitrogen atom prefers to occupy the Oct site in bulk α–uranium. High energy barriers are observed during the diffusion between neighboring Oct sites. A vacancy can capture its nearby interstitial nitrogen atom with a low energy barrier, providing a significant attractive nitrogen-vacancy interaction at the trapping center site. This study provides a reference for understanding the nitriding process on uranium surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Oxidation state of manganese in zinc pyrophosphate: Probed by luminescence and EPR studies

Zn{sub 2}P{sub 2}O{sub 7}: Mn was synthesized by wet chemical route and characterized by X-ray diffraction (XRD), photoluminescence (PL) and electron paramagnetic resonance (EPR) techniques. Photoluminescence spectrum shows two bands, one at 500 nm (green emission), which is attributed to the {sup 4}T{sub 1}({sup 4}G)-{sup 6}A{sub 1}({sup 6}S) transition of Mn{sup 2+} and other centered at 686 nm (red emission) is attributed to the electronic transition between {sup 2}E and {sup 4}A{sub 2} of Mn{sup 4+} accompanied with vibronic transitions. EPR spectroscopic studies also confirmed the presence of both Mn2+ and Mn4+ ions in zinc pyrophosphate with difference in the number of fine transitions and g values (Mn{sub 4+}, S=3/2, three fine transitions and g < 2.00; Mn{sup 2+} S=5/2, five fine transitions and g=2.00).Mn{sup 2+} is attributed to presence of Mn at 6-ccordinated Zn{sup 2+} site whereas Mn{sup 4+} is due to presence substitution of Mn{sup 4+} at Zn{sup 2+} site thereby invoking charge compensation by presence of interstitial oxygen ions around Mn{sup 4+} ion or due to substitution of manganese at distorted 5-coordinated zinc site.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of Cu doping on the resistive switching of NiO thin films

Bipolar resistive switching is observed in the GaIn/Cu:NiO film/ITO device with active layer deposited by sol-gel spin-coating. The first-principles calculations indicate that Cu dopants with valence of +1 are located at the substitutional Ni sites rather than the interstitial ones. Cu doping introduces more oxygen vacancies in the film and increases the carrier mobility, however, excessive Cu dopants may assemble at the grain boundary resulting in larger set voltage. Current–voltage measurements indicate that the trap charge limited and space charge limited conduction dominate the high resistance state, while the low resistance state follows the Ohmic mechanism. The switching is attributed to the formation/rupture of oxygen vacancy filaments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Interaction of Sn atoms with defects introduced by ion implantation in Ge substrate

The interaction of Sn atoms with defects induced by Sn implantation of Ge substrates with antimony (Sb) as an n-type dopant and the impact of H{sub 2} annealing on these defects were investigated by comparison with defects induced by Ge self-implantation. In the Ge samples implanted with either Sn or Ge, and annealed at temperatures of less than 200 °C, divacancies, Sb-vacancy complexes with single or double acceptor-like states, and defects related to Sb and interstitial Ge atoms were present. On the other hand, after annealing at 500 °C in an N{sub 2} or H{sub 2} atmosphere, defects with different structures were observed in the Sn-implanted samples by deep level transition spectroscopy. The energy levels of the defects were 0.33 eV from the conduction band minimum and 0.55 eV from the valence band maximum. From the capacitance-voltage (C-V) characteristics, interaction between Sn atoms and defects after annealing at 500 °C was observed. The effect of H{sub 2} annealing at around 200 °C was observed in the C-V characteristics, which can be attributed to hydrogen passivation, and this effect was observed in both the Ge- and Sn-implanted samples. These results suggest the presence of defects that interact with Sn or hydrogen atoms. This indicates the possibility of defect control in Ge substrates by Sn or hydrogen incorporation. Such defect control could yield high-performance Ge-based devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Anomalous thickness-dependent strain states and strain-tunable magnetization in Zn-doped ferrite epitaxial films

A series of Zn{sub x}Fe{sub 3−x}O{sub 4} (ZFO, x = 0.4) thin films were epitaxially deposited on single-crystal (001)-SrTiO{sub 3} (STO) substrates by radio frequency magnetron sputtering. The anomalous thickness-dependent strain states of ZFO films were found, i.e., a tensile in-plane strain exists in the thinner ZFO film and which monotonously turns into compressive in the thicker films. Considering the lattice constant of bulk ZFO is bigger than that of STO, this strain state cannot be explained in the conventional framework of lattice-mismatch-induced strain in the hetero-epitaxial system. This unusual phenomenon is proposed to be closely related to the Volmer-Weber film growth mode in the thinner films and incorporation of the interstitial atoms into the island's boundaries during subsequent epitaxial growth of the thicker films. The ZFO/STO epitaxial film is found in the nature of magnetic semiconductor by transport measurements. The in-plane magnetization of the ZFO/STO films is found to increase as the in-plane compressive strain develops, which is further proved in the (001)-ZFO/PMN-PT film where the film strain state can be in situ controlled with applied electric field. This compressive-strain-enhanced magnetization can be attributed to the strain-mediated electric-field-induced in-plane magnetic anisotropy field enhancement. The above results indicate that strain engineering on magnetic oxide semiconductor ZFO films is promising for novel oxide-electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Dilute antimonide nitride for long wavelength infrared photodetection

InSb{sub 1−x}N{sub x} materials were fabricated by direct nitrogen implantation into InSb wafer and they are characterized by X-ray diffraction, Hall measurement, X-ray photoelectron spectroscopy. In-N bonds are clearly demonstrated and other forms of nitrogen, such as antisites (N{sub In}), interstitial N{sub 2}, also exist in the grown films. The ratio to the total nitrogen bonds formed in the materials varies with preparation conditions. The optical bandgap data confirmed bandgap narrowing due to the incorporation of nitrogen. Photoconductive and photovoltaic photodetectors are fabricated and the cut-off frequencies of up to 11.5 μm are demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Behaviour of hydrogen in wide band gap oxides

The defect formation energies and atomic geometries of interstitial hydrogen in its different charge states in a number of wide band gap oxides are calculated by the Heyd, Scuseria, Ernzerhof hybrid functional. As in semiconductors, two behaviours are found, it acts either as an amphoteric defect or as a shallow donor. There are large scale lattice relaxations between the different charge states for the case of the amphoteric defect. Interestingly, we find that the +/− transition level does have a good alignment below the vacuum level, as was found previously for tetrahedral semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗