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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Optical metrology of Ni and NiSi thin films used in the self-aligned silicidation process

The thickness-dependent optical properties of nickel metal and nickel monosilicide (NiSi) thin films, used for self-aligned silicidation process, were characterized using spectroscopic ellipsometry. The thickness-dependent complex dielectric function of nickel metal films is shown to be correlated with the change in Drude free electron relaxation time. The change in relaxation time can be traced to the change in grain boundary (GB) reflection coefficient and grain size. A resistivity based model was used as the complementary method to the thickness-dependent optical model to trace the change in GB reflection coefficient and grain size. After silicidation, the complex dielectric function of NiSi films exhibit non-Drude behavior due to superimposition of interband absorptions arising at lower frequencies. The Optical models of the complete film stack were refined using x-ray photoelectron spectroscopy, Rutherford backscattered spectroscopy, and x-ray reflectivity (XRR).

36 MATERIALS SCIENCE↗
DOE OSTI2010

Nickel-affected silicon crystallization and silicidation on polyimide by multipulse excimer laser annealing

Nickel enhanced amorphous Si crystallization and silicidation on polyimide were studied during multipulse excimer laser annealing (ELA) from submelting to melting conditions. A {approx}8 nm thick Ni film was deposited on a 100 nm thick {alpha}-Si layer at {approx}70 deg. C in order to promote partial nickel diffusion into silicon. In the submelting regime, Ni atoms distributed during deposition in {alpha}-Si and the thermal gradient due to the presence of the plastic substrate were crucial to induce low fluence ({>=}0.08 J/cm{sup 2}) Si crystallization to a depth which is strictly related to the starting Ni profile. {Alpha}morphous-Si crystallization is not expected on pure Si at those low fluences. Additional pulses at higher fluences do not modify the double poly-Si/{alpha}-Si structure until melting conditions are reached. At a threshold of {approx}0.2 J/cm{sup 2}, melting was induced simultaneously in the polycrystalline layer as well as in the residual {alpha}-Si due to a thermal gradient of {approx}200 deg. C. Further increasing the laser fluence causes the poly-Si layer to be progressively melted to a depth which is proportional to the energy density used. As a consequence of the complete Si melting, columnar poly-Si grains are formed above 0.3 J/cm{sup 2}. For all fluences, a continuous NiSi{sub 2} layer is formed at the surface which fills the large Si grain boundaries, with the beneficial effect of flattening the poly-Si surface. The results would open the perspective of integrating Ni-silicide layers as metallic contacts on Si during {alpha}-Si-crystallization by ELA on plastic substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Magnesium and Manganese Silicides For Efficient And Low Cost Thermo-Electric Power Generation

Thermoelectric Power Generation (TEPG) is the most efficient and commercially deployable power generation technology for harvesting wasted heat from such things as automobile exhausts, industrial furnaces, and incinerators, and converting it into usable electrical power. We investigated the materials magnesium silicide (Mg2Si) and manganese silicide (MnSi) for TEG. MgSi2 and MnSi are environmentally friendly, have constituent elements that are abundant in the earth's crust, non-toxic, lighter and cheaper. In Phase I, we successfully produced Mg2Si and MnSi material with good TE properties. We developed a novel technique to synthesize Mg2Si with good crystalline quality, which is normally very difficult due to high Mg vapor pressure and its corrosive nature. We produced n-type Mg2Si and p-type MnSi nanocomposite pellets using FAST. Measurements of resistivity and voltage under a temperature gradient indicated a Seebeck coefficient of roughly 120 V/K on average per leg, which is quite respectable. Results indicated however, that issues related to bonding resulted in high resistivity contacts. Determining a bonding process and bonding material that can provide ohmic contact from room temperature to the operating temperature is an essential part of successful device fabrication. Work continues in the development of a process for reproducibly obtaining low resistance electrical contacts.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2018

Wear Resistance Enhancement of Ti-6Al-4 V Alloy by Applying Zr-Modified Silicide Coatings

Zr-modified silicide coatings were prepared on Ti-6Al-4 V alloy by pack cementation process to enhance its wear resistance. The microstructure and wear properties of the substrate and the coatings were comparatively investigated using GCr15 and Al{sub 2}O{sub 3} as the counterparts under different sliding loads. The obtained Zr-modified silicide coating had a multilayer structure, consisting of a thick (Ti,X)Si{sub 2} (X represents Al, Zr and V elements) outer layer, a TiSi middle layer and a Ti{sub 5}Si{sub 4} + Ti{sub 5}Si{sub 3} inner layer. The micro-hardness of the coating was much higher than the substrate and displayed a decrease tendency from the coating surface to the interior. Sliding against either GCr15 or Al{sub 2}O{sub 3} balls, the coatings showed superior anti-friction property to the Ti-6Al-4 V alloy, as confirmed by its much lower wear rate under each employed sliding condition.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Analysis of Chemical Bonding and Structural Network of Gold Silicide in Core–Shell Silicon Nanowire

The Au-catalyzed core–shell silicon nanowires (Si-NWs) were synthesized by chemical vapor deposition by using SiH{sub 4} and H{sub 2} precursor gases. The TEM and FTIR studies revealed that the Si-NWs consist of core silicon surrounded by a thick oxide sheath and Au distributed at the a-SiOx/Si interface. The x-ray photoelectron spectroscopy (XPS) was used to study the chemical composition and electronic environments of gold silicide in the a-SiO{sub x}/Si-NWs. The elemental analysis and chemical network of gold silicide of core–shell Si-NWs were explained on the basis of the random atomic distribution of Si, O and Au atoms. The Raman spectra and XRD peak reveal the crystalline core of Si-NWs. The individual contribution to the Au (4d) core orbital was deconvoluted to Au-Si-Au, Au-Si-O, Au-Au, Au-O-Au, Au-O-Si and Au=O/Au-O{sub 2} bonding structure. The analysis shows that the O linked with Si and Au has also contributed to growth of Si-NWs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Microstructure of the Irradiated U3Si2/Al Silicide Dispersion Fuel

The silicide dispersion fuel of U3Si2/Al is recognized as the best performance fuel for many nuclear research and test reactors with up to 4.8 gU/cm3 for low-enriched uranium fuel (LEU, 235U < 20%). An irradiated U3Si2/Al dispersion fuel (235U {approx}75%) from the high flux side of a fuel plate (U0R040) from the Reduced Enrichment for Research and Test Reactors (RERTR)-8 test was characterized using transmission electron microscopy (TEM). The fuel was irradiated in the Advanced Test Reactor (ATR) for 105 days. The average irradiation temperature and fission density of the U3Si2 fuel particles for the TEM sample are estimated to be approximately 110 C and 5.4 x 1027 f/m3. The characterization was performed using a 200 kV TEM. Detailed microstructural information along with composition analysis is obtained. The results and their implication on the performance of the U3Si2/Al silicide dispersion fuel are discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Uranium silicide pellet fabrication by powder metallurgy for accident tolerant fuel evaluation and irradiation

In collaboration with industry, Idaho National Laboratory is investigating uranium silicide for use in future light water reactor fuels as a more accident resistant alternative to uranium oxide base fuels. Specifically this project was focused on producing uranium silicide (U 3 Si 2 ) pellets by conventional powder metallurgy with a density greater than 94% of the theoretical density. This work has produced a process to consistently produce pellets with the desired density through careful optimization of the process. Milling of the U 3 Si 2 has been optimized and high phase purity U 3 Si 2 has been successfully produced. Results are presented from sintering studies and microstructural examinations that illustrate the need for a finely ground reproducible particle size distribution in the source powder. The optimized process was used to produce pellets for the Accident Tolerant Fuel-1 irradiation experiment. The average density of these pellets was 11.54 ±0.06 g/cm 3 . Additional characterization of the pellets by scaning electron microscopy and X-ray diffraction has also been performed. As a result, pellets produced in this work have been encapsulated for irradiation, and irradiation in the Advanced Test Reactor is expected soon.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Lessons Learned—Lithium Silicide Hydration Fire

Alkali metals, such as lithium, sodium, potassium, etc., are highly reactive elements. While researchers generally handle these metals with caution, less caution is taken when these elements have been “reacted”. In this work, a recent incident is examined in which a pair of researchers ignited a lithium silicide alloy sample that was assumed to be fully hydrated to lithium hydroxide and, thereby, no longer water-reactive. However, variations in the original chemical composition of the lithium compounds examined resulted in select mixtures failing to hydrate and react completely to lithium hydroxide in the time frame allowed. This gave rise to residual unreacted, water-sensitive lithium silicide which resulted in a violent exothermic reaction with water and autoignition of the produced hydrogen gas. This Article describes this incident and improvements that can be implemented to prevent similar incidents from occurring.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Carbon mediated reduction of silicon dioxide and growth of copper silicide particles in uniform width channels

We show that surface arc-discharge deposited carbon plays a critical intermediary role in the breakdown of thermally grown oxide diffusion barriers of 90 nm on a silicon wafer at 1035 °C in an Ar/H{sub 2} atmosphere, resulting in the formation of epitaxial copper silicide particles in ≈ 10 μm wide channels, which are aligned with the intersections of the (100) surface of the wafer and the (110) planes on an oxidized silicon wafer, as well as endotaxial copper silicide nanoparticles within the wafer bulk. We apply energy dispersive x-ray spectroscopy, in combination with scanning and transmission electron microscopy of focused ion beam fabricated lammelas and trenches in the structure to elucidate the process of their formation.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Kinetics of silicide formation over a wide range of heating rates spanning six orders of magnitude

Kinetic processes involving intermediate phase formation are often assumed to follow an Arrhenius temperature dependence. This behavior is usually inferred from limited data over narrow temperature intervals, where the exponential dependence is generally fully satisfied. However, direct evidence over wide temperature intervals is experimentally challenging and data are scarce. Here, we report a study of silicide formation between a 12 nm film of palladium and 15 nm of amorphous silicon in a wide range of heating rates, spanning six orders of magnitude, from 0.1 to 10{sup 5 }K/s, or equivalently more than 300 K of variation in reaction temperature. The calorimetric traces exhibit several distinct exothermic events related to interdiffusion, nucleation of Pd{sub 2}Si, crystallization of amorphous silicon, and vertical growth of Pd{sub 2}Si. Interestingly, the thickness of the initial nucleation layer depends on the heating rate revealing enhanced mass diffusion at the fastest heating rates during the initial stages of the reaction. In spite of this, the formation of the silicide strictly follows an Arrhenius temperature dependence over the whole temperature interval explored. A kinetic model is used to fit the calorimetric data over the complete heating rate range. Calorimetry is complemented by structural analysis through transmission electron microscopy and both standard and in-situ synchrotron X-ray diffraction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Interaction of R{sub 1–} {sub x}Zr{sub x}Si (R = La, Ce, Nd, Dy; x = 0–0.05) Silicides with Hydrogen

The interaction of R{sub 1–} {sub x}Zr{sub x} (R = La, Ce, Nd, Dy; x = 0–0.05) silicides with hydrogen has been studied at hydrogen pressures of up to 250 MPa. At a high pressure and a temperature of 20°C, hydrogen solubility in the solid phase is very low. Raising the reaction temperature leads to disproportionation of the silicides. According to X-ray diffraction data, the disproportionation reaction yields a rare-earth hydride and RSi{sub 2} disilicide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

First-Principles Investigation of Mechanical and Thermodynamic Properties of Nickel Silicides at Finite Temperature

First-principles calculations are performed to investigate lattice parameters, elastic constants and 3D directional Young’s modulus E of nickel silicides (i.e., β-Ni{sub 3}Si, δ-Ni{sub 2}Si, θ-Ni{sub 2}Si, ε-NiSi, and θ-Ni{sub 2}Si), and thermodynamic properties, such as the Debye temperature, heat capacity, volumetric thermal expansion coefficient, at finite temperature are also explored in combination with the quasi-harmonic Debye model. The calculated results are in a good agreement with available experimental and theoretical values. The five compounds demonstrate elastic anisotropy. The dependence on the direction of stiffness is the greatest for δ-Ni{sub 2}Si and θ-Ni{sub 2}Si, when the stress is applied, while that for β-Ni{sub 3}Si is minimal. The bulk modulus B reduces with increasing temperature, implying that the resistance to volume deformation will weaken with temperature, and the capacity gradually descend for the compound sequence of β-Ni{sub 3}Si > δ-Ni{sub 2}Si > θ-Ni{sub 2}Si > ε-NiSi > θ-Ni{sub 2}Si. The temperature dependence of the Debye temperature ΘD is related to the change of lattice parameters, and ΘD gradually decreases for the compound sequence of ε-NiSi > β-Ni{sub 3}Si > δ-Ni{sub 2}Si > θ-Ni{sub 2}Si > θ-Ni{sub 2}Si. The volumetric thermal expansion coefficient αV, isochoric heat capacity and isobaric heat capacity C{sub p} of nickel silicides are proportional to T{sup 3} at low temperature, subsequently, αV and C{sub p} show modest linear change at high temperature, whereas C{sub v} obeys the Dulong-Petit limit. In addition, β-Ni{sub 3}Si has the largest capability to store or release heat at high temperature. From the perspective of solid state physics, the thermodynamic properties at finite temperature can be used to guide further experimental works and design of novel nickel–silicon alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

The Effect of the Formation of Silicides on the Resistivity of Silicon

The effect of the formation of thin films of nickel silicides on the migration of intrinsic p-type impurities in silicon was studied for the first time. It was found that bulk resistance ρ{sub v} of a single Si crystal increases by a factor of 3–4 if a NiSi{sub 2} film with thickness θ ≥ 50–100 Å forms on its surface. This is attributable to the migration of boron atoms toward the silicide film. The Si layer thickness enabling measurable boron migration was estimated at 800–1000 Å.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Rate Theory Modeling and Simulations of Silicide Fuel at LWR Conditions

Uranium silicide (U 3 Si 2 ) fuel has higher thermal conductivity and higher uranium density, making it a promising candidate for the accident-tolerant fuel (ATF) used in light water reactors (LWRs). However, previous studies on the fuel performance of U 3 Si 2 , including both experimental and computational approaches, have been focusing on the irradiation conditions in research reactors, which usually involve low operation temperatures and high fuel burnups. Thus, it is important to examine the fuel performance of U 3 Si 2 at typical LWR conditions so as to evaluate the feasibility of replacing conventional uranium dioxide fuel with this silicide fuel material. As in-reactor irradiation experiments involve significant time and financial cost, it is appropriate to utilize modeling tools to estimate the behavior of U 3 Si 2 in LWRs based on all those available research reactor experimental references and state-of-the-art density functional theory (DFT) calculation capabilities at the early development stage. Hence, in this report, a comprehensive investigation of the fission gas swelling behavior of U 3 Si 2 at LWR conditions is introduced. The modeling efforts mentioned in this report was based on the rate theory (RT) model of fission gas bubble evolution that has been successfully applied for a variety of fuel materials at devious reactor conditions. Both existing experimental data and DFT-calculated results were used for the optimization of the parameters adopted by the RT model. Meanwhile, the fuel-cladding interaction was captured by the coupling of the RT model with simplified mechanical correlations. Therefore, the swelling behavior of U 3 Si 2 fuel and its consequent interaction with cladding in LWRs was predicted by the rate theory modeling, providing valuable information for the development of U 3 Si 2 fuel as an accident-tolerant alternative for uranium dioxide.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Development of molecular dynamics potential for uranium silicide fuels

Use of uranium–silicide (U-Si) in place of uranium dioxide (UO2) is one of the promising concepts being proposed to increase the accident tolerance of nuclear fuels. This is due to a higher thermal conductivity than UO2 that results in lower centerline temperatures. U-Si also has a higher fissile density, which may enable some new cladding concepts that would otherwise require increased enrichment limits to compensate for their neutronic penalty. However, many critical material properties for U-Si have not been determined experimentally. For example, silicide compounds (U3Si2 and U3Si) are known to become amorphous under irradiation. There was clear independent experimental evidence to support a crystalline to amorphous transformation in those compounds. However, it is still not well understood how the amorphous transformation will affect on fuel behavior. It is anticipated that modeling and simulation may deliver guidance on the importance of various properties and help prioritize experimental work. In order to develop knowledge-based models for use at the engineering scale with a minimum of empirical parameters and increase the predictive capabilities of the developed model, inputs from atomistic simulations are essential. First-principles based density functional theory (DFT) calculations will provide the most reliable information. However, it is probably not possible to obtain kinetic information such as amorphization under irradiation directly from DFT simulations due to size and time limitations. Thus, a more feasible way may be to employ molecular dynamics (MD) simulation. Unfortunately, so far no MD potential is available for U-Si to discover the underlying mechanisms. Here, we will present our recent progress in developing a U-Si potential from ab initio data. This work is supported by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program funded by the U.S. Department of Energy, Office of Nuclear Energy.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Multi-Functional Zirconium-Silicide Coatings on Zirconium-alloy for Improved Accident Tolerance

Recently, development of protective coatings on zirconium-alloy (Zr-alloy) fuel cladding in light water reactors has been extensively investigated to enhance safety margins in accident scenarios. One accident scenario is degradation of the reactor core under a coolant-limited condition, where a large amount of Zr-alloy claddings would react with high temperature steam, leading to oxidation, hydrogen production, and loss of intrinsic mechanical properties of the fuel cladding. Although, total replacement of Zr-alloy with SiC-SiCf composites or FeCrAl is being considered for the long-term, application of oxidation resistant coatings on zirconium-alloy is being investigated as a near-term solution to mitigate oxidation of Zr-alloy and increase the accident coping time. Coatings, such as chromium, Ti{sub 2}AlC, SiC, and Cr{sub 3}C{sub 2}- NiCr, deposited by various deposition techniques have been investigated. In addition, recent studies on modified heating surface for heat transfer enhancement provides basis on the optimal design of coated Zr-alloy claddings so that the new cladding can be achieve accident tolerance and heat transfer efficiency for both accident and normal operation conditions. Therefore, boiling heat transfer from the coated surface to water environment must be evaluated in parallel. In heat transfer performance, boiling heat transfer is characterized by nucleate boiling, critical heat flux (CHF), transition boiling, minimum film boiling temperature (T{sub min}), and film boiling. Zirconium-silicide (ZrSi{sub 2}) is a potentially attractive protective coating material for cladding applications. Although this material has not been studied extensively, it appears to be a promising candidate because of the high melting points, and the low neutron penalty, and the generally good oxidation resistance to transition metal silicides. It has been reported that oxidation of ZrSi{sub 2} powder in a flowing air environment at elevated temperatures produced ZrO{sub 2}, SiO{sub 2}, and ZrSiO{sub 4}, pointing to the possibility of achieving highly protective surface layers of SiO{sub 2} and ZrSiO{sub 4} that would protect the material from further oxidation. In this study, magnetron sputter deposition of ZrSi{sub 2} on zirconium-alloy flats and cylindrical rods was performed. The coated samples were oxidized in high temperature air (700 deg. C, 1000 deg. C and 1200 deg. C) to evaluate their oxidation resistance. The coated cylindrical rods were quenched in saturated water to observe transition boiling, T{sub min}, film boiling regime, while the coated flats were tested in pool boiling facility to investigate nucleation boiling and CHF.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2010

IR permittivities for silicides and doped silicon

The complex permittivity for Pt, Pd, Ni, and Ti-silicide films as well as heavily doped p- and n-type silicon were determined by ellipsometry over the energy range 0.031 eV to 4.0 eV. Fits to the Drude model gave bulk plasma and relaxation frequencies. Rutherford backscattering spectroscopy, X-ray diffraction, scanning electron microscopy, secondary ion mass spectrometry, and four-point probe measurements complemented the optical characterization. Calculations from measured permittivities of waveguide loss and mode confinement suggest that the considered materials are better suited for long-wavelength surface-plasmon-polariton waveguide applications than metal films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Automated reactor physics analysis framework of High Flux Isotope Reactor low-enriched uranium silicide dispersion fuel designs

The High Flux Isotope Reactor (HFIR) is a versatile research reactor that provides one of the highest steady-state neutron fluxes of any reactor in the world. The HFIR reactor physics team investigated the conversion of the current 93 wt% highly enriched uranium U 3 O 8 -Al dispersion fuel to a 19.75% low-enriched uranium (LEU) U 3 Si 2 -Al dispersion fuel. The team continuously develops a Python module to streamline the analysis steps required for an LEU core design to ensure reproducible and agile design iteration. The Python module automates the data processing between analysis steps and automates the input perturbation for branch calculations and design changes. The automated framework has proven to significantly increase the efficiency and reproducibility of the reactor physics team to design High Flux Isotope Reactor (HFIR) LEU cores and thoroughly analyze performance metrics, safety metrics, and thermal safety margins. Consequently, the team can now respond rapidly to fuel fabrication engineer and thermal-hydraulic-structural analyst requests. Numerous combinations of LEU fuel designs are explored, of which two LEU fuel designs are presented here in this paper: a low density silicide design, and a high-density silicide design. Results show that both designs meet or exceed safety and performance metrics with exception for minor differences caused by the hardened spectrum from LEU.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗