Publications

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This report presents the test cases used to verify, validate and demonstrate the features and capabilities of the first release of the 3D Direct Simulation Monte Carlo (DSMC) code SPARTA (Stochastic Real Time Particle Analyzer). The test cases included in this report exercise the most critical capabilities of the code like the accurate representation of physical phenomena (molecular advection and collisions, energy conservation, etc.) and implementation of numerical methods (grid adaptation, load balancing, etc.). Several test cases of simple flow examples are shown to demonstrate that the code can reproduce phenomena predicted by analytical solutions and theory. A number of additional test cases are presented to illustrate the ability of SPARTA to model flow around complicated shapes. In these cases, the results are compared to other well-established codes or theoretical predictions. This compilation of test cases is not exhaustive, and it is anticipated that more cases will be added in the future.

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The development of advanced thermal barrier coatings (TBCs) of yttria stabilized zirconia (YSZ) that exhibit lower thermal conductivity through better control of electron beam - physical vapor deposition (EB-PVD) processing is of prime interest to both the aerospace and power industries. This report summarizes the work performed under a two-year Lab-Directed Research and Development (LDRD) project (38664) to produce lower thermal conductivity, graded-layer thermal barrier coatings for turbine blades in an effort to increase the efficiency of high temperature gas turbines. This project was sponsored by the Nuclear Fuel Cycle Investment Area. Therefore, particular importance was given to the processing of the large blades required for industrial gas turbines proposed for use in the Brayton cycle of nuclear plants powered by high temperature gas-cooled reactors (HTGRs). During this modest (~1 full-time equivalent (FTE)) project, the processing technology was developed to create graded TBCs by coupling ion beam-assisted deposition (IBAD) with substrate pivoting in the alumina-YSZ system. The Electron Beam - 1200 kW (EB-1200) PVD system was used to deposit a variety of TBC coatings with micron layered microstructures and reduced thermal conductivity below 1.5 W/m.K. The use of IBAD produced fully stoichiometric coatings at a reduced substrate temperature of 600°C and a reduced oxygen background pressure of 0.1 Pa. IBAD was also used to successfully demonstrate the transitioning of amorphous PVD-deposited alumina to the -phase alumina required as an oxygen diffusion barrier and for good adhesion to the substrate Ni₂Al₃ bondcoat. This process replaces the time consuming thermally grown oxide formation required before the YSZ deposition. In addition to the process technology, Direct Simulation Monte Carlo plume modeling and spectroscopic characterization of the PVD plumes were performed. The project consisted of five tasks. These included the production of layered periodic microstructures in the coating, the Direct Simulation Monte Carlo (DSMC) modeling of particle transport in the PVD plume, functional graded layer development, the deposition of all layers to form a complete coating, and materials characterization including thermal testing. Ion beam-assisted deposition, beam sharing through advanced digital rastering, substrate pivoting, hearth calorimetry, infrared imaging, fiber optic-enabled optical emission spectroscopy and careful thermal management were used to achieve all the milestones outlined in the FY02 LDRD proposal.

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The effect of collision-partner selection schemes on the accuracy and the efficiency of the Direct Simulation Monte Carlo (DSMC) method of Bird is investigated. Several schemes to reduce the total discretization error as a function of the mean collision separation and the mean collision time are examined. These include the historically first sub-cell scheme, the more recent nearest-neighbor scheme, and various near-neighbor schemes, which are evaluated for their effect on the thermal conductivity for Fourier flow. Their convergence characteristics as a function of spatial and temporal discretization and the number of simulators per cell are compared to the convergence characteristics of the sophisticated and standard DSMC algorithms. Improved performance is obtained if the population from which possible collision partners are selected is an appropriate fraction of the population of the cell. © 2011 American Institute of Physics.

Moving-boundary algorithms for the Direct Simulation Monte Carlo (DSMC) method are investigated for a microbeam that moves toward and away from a parallel substrate. The simpler but analogous one-dimensional situation of a piston moving between two parallel walls is investigated using two moving-boundary algorithms. In the first, molecules are reflected rigorously from the moving piston by performing the reflections in the piston frame of reference. In the second, molecules are reflected approximately from the moving piston by moving the piston and subsequently moving all molecules and reflecting them from the moving piston at its new or old position. © 2011 American Institute of Physics.

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The effect of collision-partner selection schemes on the accuracy and the efficiency of the Direct Simulation Monte Carlo (DSMC) method of Bird is investigated. Several schemes to reduce the total discretization error as a function of the mean collision separation and the mean collision time are examined. These include the historically first sub-cell scheme, the more recent nearest-neighbor scheme, and various near-neighbor schemes, which are evaluated for their effect on the thermal conductivity for Fourier flow. Their convergence characteristics as a function of spatial and temporal discretization and the number of simulators per cell are compared to the convergence characteristics of the sophisticated and standard DSMC algorithms. Improved performance is obtained if the population from which possible collision partners are selected is an appropriate fraction of the population of the cell.

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We will present experimental and computational investigations of the thermal performance of microelectromechanical systems (MEMS) as a function of the surrounding gas pressure. Lowering the pressure in MEMS packages reduces gas damping, providing increased sensitivity for certain MEMS sensors; however, such packaging also dramatically affects their thermal performance since energy transfer to the environment is substantially reduced. High-spatial-resolution Raman thermometry was used to measure the temperature profiles on electrically heated, polycrystalline silicon bridges that are nominally 10 microns wide, 2.25 microns thick, 12 microns above the substrate, and either 200 or 400 microns long in nitrogen atmospheres with pressures ranging from 0.05 to 625 Torr. Finite element modeling of the thermal behavior of the MEMS bridges is performed and compared to the experimental results. Noncontinuum gas effects are incorporated into the continuum finite element model by imposing temperature discontinuities at gas-solid interfaces that are determined from noncontinuum simulations. The experimental and simulation results indicate that at pressures below 0.5 Torr the gas-phase heat transfer is negligible compared to heat conduction through the thermal actuator legs. As the pressure increases above 0.5 Torr, the gas-phase heat transfer becomes more significant. At ambient pressures, gas-phase heat transfer drastically impacts the thermal performance. The measured and simulated temperature profiles are in qualitative agreement in the present study. Quantitative agreement between experimental and simulated temperature profiles requires accurate knowledge of temperature-dependent thermophysical properties, the device geometry, and the thermal accommodation coefficient.

Thermal accommodation coefficients have been derived for a variety of gas-surface combinations using an experimental apparatus developed to measure the pressure dependence of the conductive heat flux between parallel plates at unequal temperature separated by a gas-filled gap. The heat flux is inferred from temperature-difference measurements across the plates in a configuration where the plate temperatures are set with two carefully controlled thermal baths. Temperature-controlled shrouds provide for environmental isolation of the opposing test plates. Since the measured temperature differences in these experiments are very small (typically 0.3 C or less over the entire pressure range), high-precision thermistors are used to acquire the requisite temperature data. High-precision components have also been utilized on the other control and measurement subsystems in this apparatus, including system pressure, gas flow rate, plate alignment, and plate positions. The apparatus also includes the capability for in situ plasma cleaning of the installed test plates. Measured heat-flux results are used in a formula based on Direct Simulation Monte Carlo (DSMC) code calculations to determine the thermal accommodation coefficients. Thermal accommodation coefficients have been determined for three different gases (argon, nitrogen, helium) in contact with various surfaces. Materials include metals and alloys such as aluminum, gold, platinum, and 304 stainless steel. A number of materials important to fabrication of Micro Electro Mechanical Systems (MEMS) devices have also been examined. For most surfaces, coefficient values are near 0.95, 0.85, and 0.45 for argon, nitrogen, and helium, respectively. Only slight differences in accommodation as a function of surface roughness have been seen. Surface contamination appears to have a more significant effect: argon plasma treatment has been observed to reduce thermal accommodation by as much as 0.10 for helium. Mixtures of argon and helium have also been examined, and the results have been compared to DSMC simulations incorporating thermal-accommodation values from single-species experiments.