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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Influence of nitrogen content levels on structural properties and photocatalytic activities of nanorice-like N-doped TiO2 with various calcination temperatures

Highlights: • Hydrothermal method enhances the integration of N species into TiO{sub 2}. • TiO{sub 2} doping with nitrogen prevents the phase transformation from anatase to rutile. • The N-doped TiO{sub 2} exhibits nanorice-like morphology. • Nitrogen atom incorporates into the lattice of TiO{sub 2} with interstitial site (TiON). • Nitrogen doping content in TiO{sub 2} accelerates the kinetic rate of photocatalytic reaction. - Abstract: The purposes of this research were to study the effect of nitrogen content levels on structural properties and photocatalytic activities of catalysts with various calcination temperatures and to test the photocatalytic degradation of paraquat under UV and visible light. The results showed that the effect of calcination temperature was significant on physical properties and amount of nitrogen element, but insignificant on phase structure and oxidation state of titanium (Ti) atom. The N-doped TiO2 samples demonstrated only anatase phase because nitrogen dopant in TiO2 restrained the phase transformation from anatase to rutile and displayed nanorice-like morphology. The bandgap energy was about 3.07–3.18 eV. The nitrogen content was only observed at 100, 300 and 400 °C. The nitrogen (N) atom can be incorporated in TiO2 structural lattice with interstitial site. The specific surface area and nitrogen content level showed the important roles for the photodegradation of paraquat under UV and visible light irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Atomistic studies of nucleation of He clusters and bubbles in bcc iron

Atomistic simulations of the nucleation of He clusters and bubbles in bcc iron at 800 K have been carried out using the newly developed Fe-He interatomic potential, along with Ackland potential for the Fe-Fe interactions. Microstructure changes were analyzed in detail. We found that a He cluster with four He atoms is able to push out an iron interstitial from the cluster, creating a Frenkel pair. Small He clusters and self-interstitial atom (SIA) can migrate in the matrix, but He-vacancy (He-V) clusters are immobile. Most SIAs form <111> clusters, and only the dislocation loops with a Burgers vector of b =1/2<111> appear in the simulations. SIA clusters (or loops) are attached to He-V clusters for He implantation up to 1372 appm, while the He-V cluster-loop complexes with more than one He-V cluster are formed at the He concentration of 2057 appm and larger.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Nitrogen effects on radiation response in 12Cr ferritic/martensitic alloys

Ferritic/martensitic steels are one of the best candidates for structural materials for high dose applications in next generation nuclear reactors. The composition of structural materials must be optimized for reliable service during irradiation. This study reports the effect of interstitial nitrogen on radiation response in 12Cr ferritic/martensitic HT9 steels having a controlled nitrogen concentration. Results show that a high amount of ‘free’ nitrogen in the matrix stabilizes the interstitial clusters which leads to (i) larger loop sizes (ii) lower loop density and (iii) slightly reduced radiation induced hardening. It also affects diffusion mechanism of Ni and formation of Ni/Si-rich precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Stabilization of the Active Ruthenium Oxycarbonate Phase for Low-Temperature CO 2 Methanation

Interstitial carbon-doped RuO 2 catalyst with the newly reported ruthenium oxycarbonate phase is a key component for low-temperature CO 2 methanation. However, a crucial factor is the stability of interstitial carbon atoms, which can cause catalyst deactivation when removed during the reaction. In this work, the stabilization mechanism of the ruthenium oxycarbonate active phase under reaction conditions is studied by combining advanced operando spectroscopic tools with catalytic studies. Three sequential processes: carbon diffusion, metal oxide reduction, and decomposition of the oxycarbonate phase and their influence by the reaction conditions, are discussed. We present how the reaction variables and catalyst composition can promote carbon diffusion, stabilizing the oxycarbonate catalytically active phase under steady-state reaction conditions and maintaining catalyst activity and stability over long operation times. In addition, insights into the reaction mechanism and a detailed analysis of the catalyst composition that identifies an adequate balance between the two phases, i.e., ruthenium oxycarbonate and ruthenium metal, are provided to ensure an optimum catalytic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Adsorption of Potassium on the MoS2(100) Surface: A First-Principles Investigation

Periodic density functional theory calculations were performed to investigate the interaction that potassium with the Mo and S edges of the MoS2(100) surface. Both neutral and cationic (+1) charged potassium-promoted systems at different sulfur coverages were considered. Our calculations indicate that the potassium atom readily donates its single 4s valence electron to the MoS2 structure for the neutral potassium-promoted system, and the neutral and cationic potassium-promoted systems demonstrate a similar adsorption behavior. Moreover, potassium changes the magnetic properties known to occur at the metallic edge surface, which have implications for electron spin dependent surface characterization methods (i.e., electron spin/paramagnetic spectroscopy). Potassium in both the neutral and cationic systems tends to maximize its interactions with the available sulfur atoms at the edge surface, preferring sites over four-fold S hollows on fully sulfided Mo and S edges and over the interstitial gap where two to four edge surface S atoms are available for coordination. As the potassium coverage increases, the adsorption energy per potassium atom, surface work function, and transfer of the K 4s electron to the MoS2(100) surface decreases, which is in line with an increased metallization of the potassium adlayer. The potassium adlayer tends to form chains along the interstitial with K-K distances ~1 Å, which is notably less than those of bulk bcc K metal (4.61 Å). Density of states for the potassium-saturated surface suggests enhanced involvement of broad K 3d states beginning just above the Fermi level. Potassium-promotion of MoS2(100) has implications for alcohol catalysis: increasing the surface basicity by increasing the electron charge of the surface, providing hydrogenation-promoting CO site, blocking edge surface that dissociate CO and lead to methanation, and limiting H2 dissociative adsorption to the edge surface and possibly inhibiting the H2 dissociative adsorption via s character electron repulsion. This research was performed in part using the Molecular Science Computing Facility in the William R. Wiley Environmental Molecular Sciences Laboratory, a U.S. Department of Energy (DOE) national scientific user facility located at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for DOE.

10 SYNTHETIC FUELS↗
DOE OSTI2022

Defect engineering in wide-bandgap perovskites for efficient perovskite–silicon tandem solar cells

Wide-bandgap (WBG) mixed-halide perovskites show promise of realizing efficient tandem solar cells but at present suffer from large open-circuit voltage loss and the mechanism is still unclear. Here we show that WBG perovskites with iodide–bromide compositions have an increased concentration of deep traps induced by iodide interstitials, which limits performance of WBG perovskite cells. We employ tribromide ions to suppress the iodide interstitial formation and thus reduce charge recombination in bladed WBG perovskite films of Cs 0.1 FA 0.2 MA 0.7 Pb(I 0.85 Br 0.15 )3. The 1-µm-thick opaque WBG perovskite solar cells have an efficiency of 21.9%, a small open-circuit voltage deficit of 0.40 V and a large fill factor of 83%. The efficiency of the best-performing monolithic perovskite–silicon tandem cell using this perovskite reaches 28.6%. Furthermore, the tribromide addition also suppresses light-induced phase segregation in WBG perovskites and thus enhance device stability. Encapsulated tandem cells maintain 93% of their initial efficiency after operation for 550 h.

14 SOLAR ENERGY↗
DOE OSTI2011

Spin correlations and electron transport in MnBi:Au films

The structural, magnetic, and electron transport properties of Mn{sub 55-x}Au{sub x}Bi{sub 45} (x = 0, 4.5) thin films prepared by magnetron sputtering have been investigated. The magnetization of the MnBi films decreases and the coercivity increases due to Au doping. The temperature dependence of resistivity between 2 to 300 K shows that the films are metallic but the 4.5% Au-doped film shows a Kondo behavior with resistance minimum at 10.2 K. The magnetoresistance is anisotropic and the positive transverse magnetoresistance is significantly enhanced (16.3% at 70 kOe) by Au doping. We interpret these data in terms of a model in which Au atoms preferentially substitute for Mn atoms on the Mn lattice, and some Mn atoms are displaced to interstitial sites in the NiAs structure. These interstitial Mn atoms are coupled antiferromagnetically to the Mn atoms on the original Mn lattice leading to the large decrease in magnetization, Kondo effect, and the positive magnetoresistance.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Preparation of anisotropic Nd(Fe,Mo){sub 12}N{sub 1.0} magnetic materials by strip casting technique and direct nitrogenation for the strips

The Nd(Fe,Mo){sub 12}-type alloys are prepared by strip casting technique, and direct nitrogenation of the strips without precrushing is executed in this paper. It is found that 6 h annealing treatment at 1050 deg. C for the strips is enough to obtain the single-phase Nd(Fe,Mo){sub 12} compounds. The strips can be directly nitrogenated at 620 deg. C to obtain interstitial Nd(Fe,Mo){sub 12}N{sub 1.0} materials, and a spontaneous pulverization phenomenon in the strips induced by nitrogenation is found. The results indicate that the nitrogenation process of the strips can be used to prepare Nd(Fe,Mo){sub 12}N{sub 1.0} interstitial nitrides and pulverize the casted strips into fine particles simultaneously. Base on this, we propose a new technical route of preparing Nd(Fe,Mo){sub 12}N{sub X} magnetic powders without precrushing and obtain anisotropic NdFe{sub 10.5}Mo{sub 1.5}N{sub 1.0} powders with a remanence of B{sub r} = 1.08 T, a coercivity of {sub i}H{sub c} = 400 kA/m, and a maximum energy product of (BH){sub max} = 144 kJ/m{sup 3}.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Iron distribution in silicon after solar cell processing: Synchrotron analysis and predictive modeling

The evolution during silicon solar cell processing of performance-limiting iron impurities is investigated with synchrotron-based x-ray fluorescence microscopy. We find that during industrial phosphorus diffusion, bulk precipitate dissolution is incomplete in wafers with high metal content, specifically ingot border material. Postdiffusion low-temperature annealing is not found to alter appreciably the size or spatial distribution of FeSi{sub 2} precipitates, although cell efficiency improves due to a decrease in iron interstitial concentration. Gettering simulations successfully model experiment results and suggest the efficacy of high- and low-temperature processing to reduce both precipitated and interstitial iron concentrations, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2011

UV Spectra of Amino Acid Immobilized at Nanoparticles Formation through Nanosphere Lithography (NSL) by Plasma Treatment

The modifying of nanospheres structures by plasma treatments to the fabricated nanoparticles arrays by Nanosphere Lithography (NSL) techniques to create Periodic Particles Arrays (PPAs) with different size, shape and orientation. Spectra of amino acid that immobilized to the nanoparticles arrays under Ultra Violet (UV) spectrums were studied. The PPAs with different sizes, shapes and orientation were fabricated by plasma treatment of 5 sec, 7 sec and 10 sec to the Polystyrene Nanosphere (PSN). Plasma treatment will effect to the PSN including etching part of the PSN to produce a much bigger channel to the single layer template of the PSN. Metal was deposited at interstitial sites between of the polymer balls and later removed by dissolving them in organic solvent, leaving a hexagonal pattern of metal structures at the interstitial sites. The nanoparticles immobilized with the standard amino acid, which later investigated under UV spectrums. The spectrums shows the possibilities use as biosensor devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2012

Structural, magnetic, and electron transport properties of MnBi:Fe thin films

The structural, magnetic, and electron transport properties of Mn{sub 55-x}Fe{sub x}Bi{sub 45} (x = 0, 2, 4, 5, 8, 11, 13, 16) films prepared by multilayer deposition and annealing using e-beam evaporation have been investigated. Fe doping has produced a significant change in the magnetic properties of the samples including the decrease in saturation magnetization and magnetocrystalline anisotropy and increase in coercivity. Although the magnetization shows a smooth decrease with increasing Fe concentration, the coercivity jumps abruptly from 8.5 kOe to 22 kOe as Fe content changes from 4% to 5%, but the change in coercivity is small as the concentration goes beyond 5%. The temperature dependence of resistivity shows that the samples with low Fe concentration ({<=}4%) are metallic, but the resistivity increases unexpectedly as the concentration reaches 5%, where the resistance increases with decreasing temperature below 300 K. First-principle calculations suggest that the observed magnetic properties can be understood as the consequences of competing ferromagnetic and antiferromagnetic exchange interactions between the interstitial atom and the rest of the MnBi lattice.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Electrically active Er doping in InAs, In{sub 0.53}Ga{sub 0.47}As, and GaAs

The electron concentration in dilute alloys of Er in GaAs, In{sub 0.53}Ga{sub 0.47}As, and InAs grown by molecular beam epitaxy is studied as a function of Er concentration and In content. Using first-principles calculations based on hybrid density functional theory, we attribute an observed increase in conduction electron concentration to Er incorporation on interstitial sites. Er also incorporates on substitutional sites where it is isovalent and electrically inactive. The formation energy of interstitial Er in InAs is significantly smaller than in GaAs, allowing for more electrically active Er in InAs. The results provide insight into characteristics of rare-earth elements as dopants in semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Deep levels generated by thermal oxidation in p-type 4H-SiC

Thermal oxidation is an effective method to reduce deep levels, especially the Z{sub 1/2}-center (E{sub C}-0.67 eV), which strongly suppresses carrier lifetimes in n-type 4H-SiC epilayers. The oxidation, however, simultaneously generates other deep levels, HK0 (E{sub V}+0.79 eV) and HK2 (E{sub V}+0.98 eV) centers, within the lower half of the bandgap of SiC, where the HK0 center is a dominant deep level with a concentration of about 1 Multiplication-Sign 10{sup 13} cm{sup -3} after oxidation. By comparing deep levels observed in three sets of p-type 4H-SiC: oxidized, electron-irradiated, and C{sup +}- or Si{sup +}-implanted samples, we find that the HK0 and HK2 centers are complexes including carbon interstitials such as the di-carbon interstitial or di-carbon antisite. Other defects observed in p-type 4H-SiC after electron irradiation or after C{sup +}/Si{sup +} implantation are also studied.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Lithium implantation at low temperature in silicon for sharp buried amorphous layer formation and defect engineering

The crystalline-to-amorphous transformation induced by lithium ion implantation at low temperature has been investigated. The resulting damage structure and its thermal evolution have been studied by a combination of Rutherford backscattering spectroscopy channelling (RBS/C) and cross sectional transmission electron microscopy (XTEM). Lithium low-fluence implantation at liquid nitrogen temperature is shown to produce a three layers structure: an amorphous layer surrounded by two highly damaged layers. A thermal treatment at 400 Degree-Sign C leads to the formation of a sharp amorphous/crystalline interfacial transition and defect annihilation of the front heavily damaged layer. After 600 Degree-Sign C annealing, complete recrystallization takes place and no extended defects are left. Anomalous recrystallization rate is observed with different motion velocities of the a/c interfaces and is ascribed to lithium acting as a surfactant. Moreover, the sharp buried amorphous layer is shown to be an efficient sink for interstitials impeding interstitial supersaturation and {l_brace}311{r_brace} defect formation in case of subsequent neon implantation. This study shows that lithium implantation at liquid nitrogen temperature can be suitable to form a sharp buried amorphous layer with a well-defined crystalline front layer, thus having potential applications for defects engineering in the improvement of post-implantation layers quality and for shallow junction formation.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Formation and annihilation of intrinsic defects induced by electronic excitation in high-purity crystalline SiO{sub 2}

Formation and thermal annihilation of intrinsic defects in {alpha}-quartz were examined using high-purity samples, while minimizing the contributions of reactions involving metallic impurities. Electronic excitation with {sup 60}Co {gamma}-rays was employed to avoid radiation-induced amorphization. The results clearly show that formation of oxygen vacancies (Si-Si bonds) as a result of decomposition of regular Si-O-Si bonds (Frenkel process) is the dominant intrinsic defect process. Compared with amorphous SiO{sub 2}, in {alpha}-quartz, the formation yield of Si-Si bonds is an order of magnitude smaller, the 7.6 eV optical absorption band is less broadened, and their thermal annihilation is complete at a lower temperature, around the {alpha}-{beta} quartz transition. In contrast, radiation-induced interstitial oxygen atoms practically do not form interstitial oxygen molecules.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Molecular dynamics simulation of radiation damage in CaCd{sub 6} quasicrystal cubic approximant up to 10 keV

Due to the peculiar nature of the atomic order in quasicrystals, examining phase transitions in this class of materials is of particular interest. Energetic particle irradiation can provide a way to modify the structure locally in a quasicrystal. To examine irradiation-induced phase transitions in quasicrystals on the atomic scale, we have carried out molecular dynamics simulations of collision cascades in CaCd{sub 6} quasicrystal cubic approximant with energies up to 10 keV at 0 and 300 K. The results show that the threshold energies depend surprisingly strongly on the local coordination environments. The energy dependence of stable defect formation exhibits a power-law dependence on cascade energy, and surviving defects are dominated by Cd interstitials and vacancies. Only a modest effect of temperature is observed on defect survival, while irradiation temperature increases lead to a slight increase in the average size of both vacancy clusters and interstitial clusters.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The impact of negative oxygen ion bombardment on electronic and structural properties of magnetron sputtered ZnO:Al films

In order to study the impact of negative oxygen ion bombardment on the electronic transport properties of ZnO:Al films, a systematic magnetron sputtering study from ceramic targets with excitation frequencies from DC to 27 MHz, accompanied by strongly varying discharge voltages, has been performed. Higher plasma excitation frequencies significantly improve the transport properties of ZnO:Al films. The effect of the bombardment of the films by energetic particles (negative oxygen ions) can be explained by the dynamic equilibrium between the formation of acceptor-like oxygen interstitials compensating the extrinsic donors and the self-annealing of the interstitial defects at higher deposition temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Influence of n{sup +} and p{sup +} doping on the lattice sites of implanted Fe in Si

We report on the lattice location of implanted {sup 59}Fe in n{sup +}- and p{sup +}-type Si by means of emission channeling. We found clear evidence that the preferred lattice location of Fe changes with the doping of the material. While in n{sup +}-type Si Fe prefers displaced bond-centered (BC) sites for annealing temperatures up to 600 °C, changing to ideal substitutional sites above 700 °C, in p{sup +}-type Si, Fe prefers to be in displaced tetrahedral interstitial positions after all annealing steps. The dominant lattice sites of Fe in n{sup +}-type Si therefore seem to be well characterized for all annealing temperatures by the incorporation of Fe into vacancy-related complexes, either into single vacancies which leads to Fe on ideal substitutional sites, or multiple vacancies, which leads to its incorporation near BC sites. In contrast, in p{sup +}-type Si, the major fraction of Fe is clearly interstitial (near-T or ideal T) for all annealing temperatures. The formation and possible lattice sites of Fe in FeB pairs in p{sup +}-Si are discussed. We also address the relevance of our findings for the understanding of the gettering effects caused by radiation damage or P-diffusion, the latter involving n{sup +}-doped regions.

36 MATERIALS SCIENCE↗