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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Molecular dynamics simulation of radiation damage cascades in diamond

Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5 keV are considered and a uniformly distributed set of 25 initial PKA directions provide robust statistics. The simulations reveal the atomistic origins of radiation-resistance in diamond and provide a comprehensive computational analysis of cascade evolution and dynamics. As for the case of graphite, the atomic trajectories are found to have a fractal-like character, thermal spikes are absent and only isolated point defects are generated. Quantitative analysis shows that the instantaneous maximum kinetic energy decays exponentially with time, and that the timescale of the ballistic phase has a power-law dependence on PKA energy. Defect recombination is efficient and independent of PKA energy, with only 50% of displacements resulting in defects, superior to graphite where the same quantity is nearly 75%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Reactive sintering of tungsten-doped high strength ZrB{sub 2}–SiC porous ceramics using metastable precursors

Graphical abstract: - Highlights: • Tungsten-doped porous ZrB{sub 2}–SiC specimens were fabricated by reactive sintering. • Both sintering and mechanical properties were improved by doping with tungsten. • Optimum concentration to obtain high mechanical properties was W/Zr (mol) = 0.05. • Sintering might be promoted by self-accelerated diffusion. • Mechanical properties might be improved by solid solution strengthening. - Abstract: Tungsten-doped porous ZrB{sub 2}-20 vol.% SiC specimens with a high strength skeleton were fabricated by reactive sintering using metastable reactants, i.e., as-synthesized amorphous hydrous ZrO{sub 2}–WO{sub 3}/ZrO{sub 2}, amorphous boron, nanocarbon, and β-SiC. Doping with tungsten clearly promoted sintering and improved mechanical properties; the optimum tungsten concentration to obtain high mechanical properties was investigated. A single-phase solid solution (Zr,W)B{sub 2} was formed in the specimens with tungsten. We suggest that sintering was promoted by self-accelerated diffusion owing to the formation of point defects caused by doping with tungsten. The improvement of mechanical properties could be attributed to solid solution strengthening.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO 3 by Dislocation-Induced Space Charge Fields

Plastic strain engineering has been applied to induce controllable changes in electronic and oxygen ion conductivity in oxides by orders of magnitude, without changing their nominal composition. By using SrTiO 3 as a model system of technological importance, and by combining electrical and chemical tracer diffusion experiments with computational modeling, it is revealed that dislocations alter the equilibrium concentration and distribution of electronic and ionic defects. The easier reducibility of the dislocation cores increases the n-type conductivity by 50 times at oxygen pressures below 10 -5 atm at 650 °C. At higher oxygen pressures the p-type conductivity decreases by 50 times and the oxygen diffusion coefficient reduces by three orders of magnitude. The strongly altered electrical and oxygen diffusion properties in SrTiO 3 arise because of the existence of overlapping electrostatic fields around the positively charged dislocation cores. The findings and the approach are broadly important and have the potential for significantly impacting the functionalities of electrochemical and/or electronic applications such as thin film oxide electronics, memristive systems, sensors, micro-solid oxide fuel cells, and catalysts, whose functionalities rely on the concentration and distribution of charged point defects.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Dynamic mechanical properties of a Ti-based metallic glass matrix composite

Dynamic mechanical behavior of a Ti{sub 50}Zr{sub 20}Nb{sub 12}Cu{sub 5}Be{sub 13} bulk metallic glass composite was investigated using mechanical spectroscopy in both temperature and frequency domains. Storage modulus G′ and loss modulus G″ are determined by temperature, and three distinct regions corresponding to different states in the bulk metallic glass composite are characterized. Physical parameters, such as atomic mobility and correlation factor χ, are introduced to analyze dynamic mechanical behavior of the bulk metallic glass composite in the framework of quasi-point defects (QPD) model. The experimental results are in good agreement with the prediction of QPD model.

36 MATERIALS SCIENCE↗
DOE OSTI2012

First-principles calculations of the stability and incorporation of helium, xenon and krypton in uranium

While metallic fuels have a long history of reactor use, their fundamental physical and thermodynamic properties are not well understood. Many metallic nuclear fuels are body-centered cubic alloys of uranium that swell under fission conditions, creating fission product gases such as helium, xenon and krypton. In this paper, helium, xenon, and krypton point defects are investigated in the a and ? phases of metallic uranium using first principles calculations. A density functional theory (DFT) framework is utilized with projector augmented-wave (PAW) pseudopotentials. Formation and incorporation energies of He, Xe, and Kr are calculated at various defect positions for the prediction of fission gas behavior in uranium. In most cases, defect energies follow a size effect, with helium incorporation and formation energies being the smallest. The most likely position for the larger Xe and Kr atoms in uranium is the substitutional site. Helium atoms are likely to be found in a wide variety of defect positions due to the comparable formation energies of all defect configurations analyzed. This is the first detailed study of the stability and incorporation of fission gases in uranium.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2011

Growth mechanism of ZnO low-temperature homoepitaxy

The authors report on the growth mechanism of ZnO homoepitaxy at the low-temperature range of 500 deg. C, which is unavailable to obtain high-quality ZnO films in heteroepitaxy. One typical set of ZnO films were grown on (0001) ZnO substrates by molecular-beam epitaxy: a standard structure without buffer and two buffered structures with high-temperature (HT) homobuffer and low-temperature (LT) homobuffer. As a result, the LT homobuffered structure had the outstanding material properties: the surface roughness is 0.9 nm, the full width at half maximum of x-ray rocking curve is 13 arcsec, and the emission linewidth of donor-bound excitons is 2.4 meV. In terms of the theoretical interpretation of the experimentally obtained electron mobilities, it was found that the LT homobuffered structure suffers less from the dislocation scattering and the ionized-impurity scattering compared to the HT homobuffered structure. It is proposed that, in the ZnO low-temperature homoepitaxy, the LT homobuffer plays a key role in inducing the complete termination of dislocations in the homointerface and suppressing the outdiffusion of contaminants and point defects on the ZnO surface, which results in the formation of smooth wetting layer on the homointerface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Formation of donor centers upon the annealing of silicon light-emitting structures implanted with oxygen ions

It is found that the implantation of silicon with oxygen ions and subsequent annealing at high temperatures are accompanied by the formation of electrically active donor centers and by the p-n conversion of the conductivity of silicon. The concentration and spatial distribution of these centers depend on the annealing temperature. The results are accounted for by the interaction of oxygen atoms with intrinsic point defects formed upon the annealing of implantation damages.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Polarized micro Raman scattering spectroscopy for curved edges of epitaxial graphene

This letter performed polarized microscopic laser Raman scattering spectroscopy on the curved edges of transferred epitaxial graphene on SiO{sub 2}/Si. The intensity ratio between the parallel and perpendicular polarized D band is evolved, providing a spectroscopy-based technique to probe the atomic-scale edge structures in graphene. A detailed analysis procedure for non-ideal disordered curved edges of graphene is developed combining the atomic-scale zigzag and armchair edge structures along with some point defects. These results could provide valuable information of the realistic edges of graphene at the atomic-scale that can strongly influence the performance of graphene-based nanodevices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Local triboelectrification of an n-GaAs surface using the tip of an atomic-force microscope

The method of scanning Kelvin-probe microscopy is used to show that the effect of triboelectrification is observed when the tip of an atomic-force microscope interacts with the surface of n-GaAs epitaxial layers. The sign of the change in the potential indicates that the sample surface after triboelectrification becomes more negative. The observed specific features of the phenomena can be attributed to the thermally activated generation of point defects in the vicinity of the sample surface due to deformation caused by the tip.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Lattice thermal conductivity of nanograined half-Heusler solid solutions

We report a phenomenological model of atomic weight, lattice constant, temperature, and grain size to calculate the high-temperature lattice thermal conductivity of nanograined solid solutions. The theoretical treatment developed here is reasonably consistent with the experimental results of n-type MNiSn and p-type MCoSb alloys, where M is the combination of Hf, Zr, and Ti. For disordered half-Heusler alloys with moderated grain sizes, we predict that the reduction in lattice thermal conductivity due to grain boundary scattering is independent of the scattering parameter, which characterizes the phonon scattering cross section of point defects. In addition, the lattice thermal conductivity falls off with temperature as T{sup –1∕2} around the Debye temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Characterization of the deep levels responsible for non-radiative recombination in InGaN/GaN light-emitting diodes

This paper presents an extensive investigation of the deep levels related to non-radiative recombination in InGaN/GaN light-emitting diodes (LEDs). The study is based on combined optical and deep-level transient spectroscopy measurements, carried out on LEDs with identical structure and with different values of the non-radiative recombination coefficient. Experimental data lead to the following, relevant, results: (i) LEDs with a high non-radiative recombination coefficient have a higher concentration of a trap (labeled as “e{sub 2}”) with an activation energy of 0.7 eV, which is supposed to be located close to/within the active region; (ii) measurements carried out with varying filling pulse duration suggest that this deep level behaves as a point-defect/dislocation complex. The Arrhenius plot of this deep level is critically compared with the previous literature reports, to identify its physical origin.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Variation in band offsets at ZnO/Sn:In2O3 (ITO) heterojunctions measured by x-ray photoelectron spectroscopy

Rational design and optimization of efficient photovoltaics requires fundamental knowledge of both the materials properties of the individual components and the conduction and valence band alignments at the materials interfaces. Efficient collection of electrons photogenerated in the absorber material requires a small or zero conduction band offset at both the absorber/n-type semiconductor and the n-type semiconductor/electrode interfaces. Negative conduction band offsets result in an energy barrier to electron injection, while large positive conduction band offsets (a “cliff” arrangement) result in too much energy lost during injection. However, it is difficult to predict heterojunction band offsets from bulk materials properties. Experimental band alignments of semiconductor heterojunctions rarely conform to the Anderson model,1 which assumes the band alignments are determined solely by differences in the electron affinity of the two semiconductors. Chemical bonds at the heterojunction interface give rise to an interfacial dipole which influences the interfacial band alignment. Thus, the complex interplay between electron affinity differences, Fermi level matching, interface-induced gap states, and band bending determine heterojunction band alignments.2-5 Band alignments can also be modified by doping, point defects, or control of non-stoichiometry at the interface; since these parameters can be affected by processing conditions, they offer a mechanism to modify the band alignments of a given heterojunction system.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Solubility of oxygen in CdS single crystals and their physicochemical properties

The specific features of oxygen dissolution in CdS using the example of single crystals grown by the gas-transport method with deviations from stoichiometry at 1100°C are considered. The effect of various types of intrinsic point defects in crystals of different composition on the form in the presence of oxygen is analyzed. It is shown that the most stable composition thermodynamically is that corresponding to nonstoichiometric “self-activated cadmium sulphide” stabilized with oxygen.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Copper intercalation at the interface of graphene and Ir(111) studied by scanning tunneling microscopy

We report on the intercalation of a submonolayer of copper at 775 K underneath graphene epitaxially grown on Ir(111) studied by means of low energy electron diffraction (LEED) and scanning tunneling microscopy (STM) at 77 K. Nucleation and growth dynamics of Cu below graphene have been investigated, and, most importantly, the intercalation mechanism has been identified. First, LEED patterns reveal the pseudomorphic growth of Cu on Ir under the topmost graphene layer resulting in a large Cu in-plane lattice parameter expansion of about 6% compared to Cu(111). Second, large-scale STM topographs as a function of Cu coverage show that Cu diffusion on Ir below graphene exhibits a low energy barrier resulting in Cu accumulation at Ir step edges. As a result, the graphene sheet undergoes a strong edges reshaping. Finally, atomically-resolved STM images reveal a damaged graphene sheet at the atomic scale after metal intercalation. Point defects in graphene were shown to be carbon vacancies. According to these results, a Cu penetration path beneath graphene is proposed to occur via metal aided defect formation with no or poor self healing of the graphene sheet. This work illustrates the fact that Cu intercalation is harmful for graphene grown on Ir(111) at the atomic scale.

36 MATERIALS SCIENCE↗
DOE OSTI2011

The influence of diffusion temperature on the structural, optical and magnetic properties of manganese-doped zinc oxysulfide thin films

We investigated the structural, optical and magnetic properties of Mn-doped zinc oxysulfide films. Zn(O,S) films were deposited by a spray pyrolysis method on glass substrate. A thin Mn layer evaporated on these films served as the source for the diffusion doping. The XRD pattern of undoped films revealed the presence of two wurtzite phases corresponding to ZnS and ZnO with a strong preferred orientation along the ZnS (0 0 2) hexagonal plane direction. SEM showed a similar surface morphology for the undoped and Mn-doped films, displaying regular arrays of hexagonal micro-rods perpendicular to the substrate. The optical transmission measurements showed that both undoped and Mn diffusion-doped films had a low average transmittance less than about 10%. The gap energy is decreased from 3.42 to 3.33 eV upon annealing at 400 deg. C. Photoluminescence studies at 300 K show that the incorporation of manganese leads to a decrease of deep level band intensity compared to undoped sample. Clear ferromagnetic loops were observed for the Mn-doped Zn(O,S) films, which might be due to the presence of point defects. - Graphical abstract: M-H variation of Mn diffusion-doped Zn(O,S) thin films measured at 300 K. Highlights: > Zinc oxysulfide thin films fabricated by spray pyrolysis and doped with Mn. > Regular arrays of hexagonal micro-rods perpendicular to the substrate. > Optical transmission measurements showed that both undoped and Mn diffusion-doped films had a low average transmittance less than about 10%. > Magnetic measurements show that Mn-doped zinc oxysulfide thin films exhibit a ferromagnetism behavior at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Metal versus rare-gas ion irradiation during Ti{sub 1-x}Al{sub x}N film growth by hybrid high power pulsed magnetron/dc magnetron co-sputtering using synchronized pulsed substrate bias

Metastable NaCl-structure Ti{sub 1-x}Al{sub x}N is employed as a model system to probe the effects of metal versus rare-gas ion irradiation during film growth using reactive high-power pulsed magnetron sputtering (HIPIMS) of Al and dc magnetron sputtering of Ti. The alloy film composition is chosen to be x = 0.61, near the kinetic solubility limit at the growth temperature of 500 Degree-Sign C. Three sets of experiments are carried out: a -60 V substrate bias is applied either continuously, in synchronous with the full HIPIMS pulse, or in synchronous only with the metal-rich-plasma portion of the HIPIMS pulse. Alloy films grown under continuous dc bias exhibit a thickness-invariant small-grain, two-phase nanostructure (wurtzite AlN and cubic Ti{sub 1-x}Al{sub x}N) with random orientation, due primarily to intense Ar{sup +} irradiation leading to Ar incorporation (0.2 at. %), high compressive stress (-4.6 GPa), and material loss by resputtering. Synchronizing the bias with the full HIPIMS pulse results in films that exhibit much lower stress levels (-1.8 GPa) with no measureable Ar incorporation, larger grains elongated in the growth direction, a very small volume fraction of wurtzite AlN, and random orientation. By synchronizing the bias with the metal-plasma phase of the HIPIMS pulses, energetic Ar{sup +} ion bombardment is greatly reduced in favor of irradiation predominantly by Al{sup +} ions. The resulting films are single phase with a dense competitive columnar structure, strong 111 orientation, no measureable trapped Ar concentration, and even lower stress (-0.9 GPa). Thus, switching from Ar{sup +} to Al{sup +} bombardment, while maintaining the same integrated incident ion/metal ratio, eliminates phase separation, minimizes renucleation during growth, and reduces the high concentration of residual point defects, which give rise to compressive stress.

36 MATERIALS SCIENCE↗
DOE OSTI2012

High-temperature treatment of In-doped CZT crystals grown by the high-pressure Bridgman method

We evaluated the effect of high-temperature treatment of Cd0.9Zn0.1Te:In single crystals using Hall-effect measurements, medium- and high-temperature annealing under various deviations from stoichiometry, and infra-red (IR) transmission microscopy Annealing at ~730 K sharply increased the electrical conductivity (by ~1-2 orders-of-magnitude). Plots of the temperature- and cadmium-pressure dependences of the electrical conductivity, carrier concentration, and mobility were obtained. Treating previously annealed Cd-samples under a Te overpressure at 1070 K allowed us to restore their resistance to its initial high values. The main difference in comparing this material with CdTe was its lowered electron density. We explained our results within the framework of Kröger’s theory of quasi-chemical reactions between point defects in solids.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Defect Structure of GaAs Layers Implanted with Nitrogen Ions

Structural defects formed in epitaxial GaAs layers as a result of 250-keV N{sup +} ion implantation to doses within 5 × 10{sup 14}–5 × 10{sup 16} cm{sup –2} have been studied by the X-ray diffraction (XRD) and transmission electron microscopy techniques. No amorphization of the ion-implanted layer took place in the entire dose range studied. The implantation to doses of 5 × 10{sup 14} and 5 × 10{sup 15} cm{sup –2} led to the appearance of an additional peak on XRD curves, which was related to the formation of a stressed GaAs layer with positive deformation arising due to the formation of point-defect clusters. The implantation to a dose of 5 × 10{sup 16} cm{sup –2} led to the formation of a dense structure of extended defects in the implanted layer, which was accompanied by the relaxation of macrostresses to the initial state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗