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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 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Nucleation Of Ge 3D-islands On Pit-patterned Si Substrates

Joint experimental and theoretical study of Ge nanoislands growth on pit-patterned Si substrate is carried out. Si substrates that have been templated by means of electron beam lithography and reactive ion etching have been used to grow Ge by molecular-beam epitaxy. Atomic-force-microscopy studies show that at Si(100) substrate temperature 550 deg. C, Ge nanoislands are formed at the pits' edges, rather than between the pits. The effect is interpreted in terms of energy barrier, that is formed near the edge of a pit and prevents Ge transport inside the pit. By molecular dynamics calculations the value of the energy barrier 0.9 eV was obtained.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Atomic layer deposition of platinum with enhanced nucleation and coalescence by trimethylaluminum pre-pulsing

Conformal coating of metal layers on three-dimensional structures is essential for advanced electronic devices such as storage elements, transistors, and sensors. The quality of atomic layer deposited platinum on oxide surfaces was enhanced by adding pre-deposition pulses of trimethylaluminum (TMA) for improved wetting. With an optimal number of TMA pre-pulses, a 6 nm thick Pt film was perfectly coalesced in contrast to only Pt island formation without TMA pre-pulses. A Pt gate all around Ge/Si nanowire field effect transistor was realized highlighting the potential of this approach for efficient deposition of Pt on 3D nanoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Investigation of defect nucleation in titanium under mechanical loading

The paper undertakes a study of plastic deformation in a titanium crystallite under mechanical loading (uniaxial tension and indentation) in terms of atomic mechanisms of its generation and development. The molecular dynamics method with many-body interatomic potentials is employed. It is shown that there is a threshold strain, at which a crystal reveals the generation of local structural transformations associated with changes in atomic configurations of the first and second coordination spheres. The onset of plastic deformation in a crystallite is accompanied by a stepwise decrease in potential energy. The effect of free surfaces and grain boundaries on the generation of local structural transformations in a titanium crystallite is investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Communication: Nucleation of water on ice nanograins: Size, charge, and quantum effects

The sticking cross sections of water molecules on cold size-selected water clusters have been simulated using classical and quantum (path-integral) molecular dynamics trajectories under realistic conditions. The integrated cross sections for charged clusters show significant size effects with comparable trends as in experiments, as well as essentially no sign effect. Vibrational delocalization, although it contributes to enlarging the geometric cross sections, leads to a counter-intuitive decrease in the dynamical cross section obtained from the trajectories. These results are interpreted based on the apparent reduction in the effective interaction between the projectile and the target owing to zero-point effects.

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

Structural modification of nanocrystalline diamond films via positive/negative bias enhanced nucleation and growth processes for improving their electron field emission properties

Electron field emission (EFE) properties of nanocrystalline diamond (NCD) films synthesized by the bias-enhanced growth (beg) process under different bias voltages were investigated. The induction of the nanographitic phases is presumed to be the prime factor in enhancing the EFE properties of negative biased NCD films. Transmission electron microscopic investigations reveal that a negative bias voltage of −300 V increases the rate of growth for NCD films with the size of the grains changing from nano to ultranano size. This effect also is accompanied by the induction of nanographitic filaments in the grain boundaries of the films. The turn-on field (E{sub 0}) for the EFE process then effectively gets reduced. The EFE process of the beg-NCD{sub −300V} films can be turned on at E{sub 0} = 3.86 V/μm, and the EFE current density achieved is 1.49 mA/cm{sup 2} at an applied field of 7.85 V/μm. On the other hand, though a positive-bias beg process (+200 V) results in the reduction of grain size, it does not induce sufficient nanographitic phases to lower the E{sub 0} value of the EFE process. Moreover, the optical emission spectroscopic investigation indicates that one of the primary causes that changes the granular structure of the NCD films is the increase in the proportion of C{sub 2} and CH species induced in the growing plasma. The polarity of the bias voltage is of less importance in the microstructural evolution of the films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Heterogeneous nucleation of CdS to enhance visible-light photocatalytic hydrogen evolution of SiC/CdS composite

Synthesis of composite photocatalyst is one of the most important strategies to enhance the yield of hydrogen produced by water splitting. However, one photocatalyst usually tends to randomly aggregate on the other's surface, which weakens the electron transport of the heterogeneous interface. Herein, we developed a hydrothermal reaction to synthesize the SiC/CdS composite with a feasible Z-scheme and well-controlled dispersion of CdS on SiC surface. Heterogeneous structure on the catalyst interface is obtained, leading to more light-absorption and effective electron-hole separation between the well-contacted components, which contribute to the doubly enhanced photocatalytic performance of the composite. This work provides a simple and practical route to improve the catalytic activity by optimizing the intrinsic contact of Z-scheme composite semiconductors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

UNVEILING THE DUST NUCLEATION ZONE OF IRC+10216 WITH ALMA

We report the detection in IRC+10216 of lines of HNC J = 3 – 2 pertaining to nine excited vibrational states with energies up to ∼5300 K. The spectrum, observed with ALMA, also shows a surprising large number of narrow, unidentified lines that arise in the vicinity of the star. The HNC data are interpreted through a 1D-spherical non-local radiative transfer model, coupled to a chemical model that includes chemistry at thermochemical equilibrium for the innermost regions and reaction kinetics for the external envelope. Although unresolved by the current early ALMA data, the radius inferred for the emitting region is ∼0.''06 (i.e., ≅ 3 stellar radii), similar to the size of the dusty clumps reported by IR studies of the innermost region (r < 0.''3). The derived abundance of HNC relative to H{sub 2} is 10{sup –8} < χ(HNC) <10{sup –6}, and drops quickly where the gas density decreases and the gas chemistry is dominated by reaction kinetics. Merging HNC data with that of molecular species present throughout the inner envelope, such as vibrationally excited HCN, SiS, CS, or SiO, should allow us to characterize the physical and chemical conditions in the dust formation zone.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Nucleation and growth of MgO atomic layer deposition: A real-time spectroscopic ellipsometry study

The atomic layer deposition (ALD) of MgO thin films from bis(cyclopentadienyl) magnesium and H{sub 2}O was studied using in-situ real-time spectroscopic ellipsometry (SE), ex-situ x-ray photoelectron spectroscopy, and grazing-incidence x-ray diffraction. It is found that the initial growth is not linear during the first ten cycles, and magnesium silicate forms spontaneously on the SiO{sub 2}/Si substrates at 250 °C. Submonolayer sensitivity of SE is demonstrated by the analysis of each half-cycle and self-limiting adsorption, revealing characteristic features of hetero- and homo-MgO ALD processes.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Nucleation and growth of ZnO on PMMA by low-temperature atomic layer deposition

ZnO films were grown by atomic layer deposition at 35 °C on poly(methyl methacrylate) substrates using diethylzinc and water precursors. The film growth, morphology, and crystallinity were studied using Rutherford backscattering spectrometry, time-of-flight elastic recoil detection analysis, atomic force microscopy, scanning electron microscopy, and x-ray diffraction. The uniform film growth was reached after several hundreds of deposition cycles, preceded by the precursor penetration into the porous bulk and island-type growth. After the full surface coverage, the ZnO films were stoichiometric, and consisted of large grains (diameter 30 nm) with a film surface roughness up to 6 nm (RMS). The introduction of Al{sub 2}O{sub 3} seed layer enhanced the initial ZnO growth substantially and changed the surface morphology as well as the crystallinity of the deposited ZnO films. Furthermore, the water contact angles of the ZnO films were measured, and upon ultraviolet illumination, the ZnO films on all the substrates became hydrophilic, independent of the film crystallinity.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Dislocation model of nucleation and development of slip bands and their effect on service life of structural materials subject to cyclic loading

Most of the destructions of machine parts are of fatigue character. Under cyclic loading, the surface layer, in which hardening–softening processes rapidly occur, is formed almost at once after its beginning. The interaction of plastic-deformation traces with each other and with other structural elements, such as grains, results in the formation of a characteristic microstructure of the machine-part surface subject to cyclic loadings. The character of accumulation of slip bands and their shape (narrow, wide, twisting, and broken) depends on the conditions under which (under what factors) the cyclic loading occurs. The fatigue-resistance index expressed in terms of the slope of left portion of the fatigue curve linearized in logarithmic coordinates also depends on the set of relevant factors. The dependence of the surface damageability on the fatigue resistance index makes it possible to implement the method of predicting the fatigue curve by the description of the factors acting on a detail or construction. The position of the inflection point on the curve in the highcycle fatigue region (the endurance limit and the number of loading cycles, the ordinate and abscissa of the inflection point on the fatigue curve, respectively) also depends on the set of relevant factors. In combination with the previously obtained value of the slope of the left portion of the curve in the high-cycle fatigue region, this makes it possible to construct an a priori fatigue curve, thus reducing the scope of required fatigue tests and, hence, high expenses because of their long duration and high cost. The scope of tests upon using the developed method of prediction may be reduced to a minimum of one or two samples at the predicted level of the endurance limit.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Nucleation and growth of ordered groups of SiGe quantum dots

An approach for the formation of ordered groups of Ge nanoislands (quantum dots, QDs) upon epitaxial growth on the surface of a heterostructure constituted by a Si (100) substrate having preliminarily formed seeds in the form of disk-like SiGe nanomounds is developed. It is found that the observed arrangement of QDs within a group is due to the anisotropic elastic-strain energy distribution on the surface of a SiGe nanomound, namely, to the existence of four local energy minima arranged in an ordered manner along the [100] and [010] directions with respect to the seed center. Multilayer structures with vertically aligned QD groups are grown using the suggested approach. The crystal structure and the elemental composition of the spatially ordered nanostructures are examined by transmission electron microscopy, X-ray diffraction analysis, and Raman spectroscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Nucleation and Precipitation Processes in the Vadose Zone during Contaminant Transport

The report describes results of experiments to synthesize and characterize uranium(VI)-silicates from solutions containing dissolved U(VI), Si, Na, and nitrate as a function of solution pH and Si:U ratio under ambient conditions. Solids characterization was accomplished by X-ray diffraction, attenuated total reflectance-Fourier transform infrared spectroscopy (ATR-FTIR), and high-energy X-ray scattering (HEXS) analysis. The purpose was to develop a framework for describing the formation of U(VI)-silicate solids that might form in contaminated soils and sediments under oxidizing conditions in the presence of aqueous uranium, and are known to exist naturally in geologic uranium deposits.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

Growth Rates of Freshly Nucleated Particles (Final Report)

This report lists of archival journal articles that were written with support from this grant. Research objectives from the original proposal are given, along with papers that were written to meet each of those objectives. The papers are all available in the archival literature.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Fuel Performance Experiments and Modeling: Fission Gas Bubble Nucleation and Growth in Alloy Nuclear Fuels

Advanced fast reactor systems being developed under the DOE's Advanced Fuel Cycle Initiative are designed to destroy TRU isotopes generated in existing and future nuclear energy systems. Over the past 40 years, multiple experiments and demonstrations have been completed using U-Zr, U-Pu-Zr, U-Mo and other metal alloys. As a result, multiple empirical and semi-empirical relationships have been established to develop empirical performance modeling codes. Many mechanistic questions about fission as mobility, bubble coalescience, and gas release have been answered through industrial experience, research, and empirical understanding. The advent of modern computational materials science, however, opens new doors of development such that physics-based multi-scale models may be developed to enable a new generation of predictive fuel performance codes that are not limited by empiricism.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗