Thermal Modeling Tool for a Spherical Capsule in a Sputtering Chamber

It is known that a film's temperature during a sputtering process greatly influences its mechanical structure. Currently, there is no known tool to effectively model the temperature history of a sputtered film on a spherical capsule in a sputtering chamber. Therefore, a tool has been developed that allows for the prediction of this temperature history using a lumped capacitance approximation for the capsule. This tool has been developed as part of LLNL's Diablo II multi-mechanics code to allow for the coupling of the capsule mechanics with the finite element-based sputtering chamber mechanics. The tool incorporates three forms of heat transfer: contact heat transfer between the capsule and the walls, enclosure radiation among all surfaces, and adsorption of chamber gas on all surfaces. The physics of the system have been validated by determining less than 1% difference in simulated results of twelve test runs to values determined via analytical or finite difference approaches, and validation of eight further tests involving capsule motion provide confidence in the model

TNT Prout-Tompkins Kinetics Calibration with PSUADE

We used the code PSUADE to calibrate Prout-Tompkins kinetic parameters for pure recrystallized TNT. The calibration was based on ALE3D simulations of a series of One Dimensional Time to Explosion (ODTX) experiments. The resultant kinetic parameters differed from TNT data points with an average error of 28%, which is slightly higher than the value of 23% previously calculated using a two-point optimization. The methodology described here provides a basis for future calibration studies using PSUADE. The files used in the procedure are listed in the Appendix

Calibration of Chemical Kinetic Models Using Simulations of Small-Scale Cookoff Experiments

Establishing safe handling limits for explosives in elevated temperature environments is a difficult problem that often requires extensive simulation. The largest influence on predicting thermal cookoff safety lies in the chemical kinetic model used in these simulations, and these kinetic model reaction sequences often contain multiple steps. Several small-scale cookoff experiments, notably Differential Scanning Calorimetry (DSC), Thermogravimetric Analysis (TGA), One-Dimensional Time-to-Explosion (ODTX), and the Scaled Thermal Explosion (STEX) have been performed on various explosives to aid in cookoff behavior determination. Past work has used a single test from this group to create a cookoff model, which does not guarantee agreement with the other experiments. In this study, we update the kinetic parameters of an existing model for the common explosive 2,4,6-Trinitrotoluene (TNT) using DSC and ODTX experimental data at the same time by minimizing a global Figure of Merit based on hydrodynamic simulated data. We then show that the new kinetic model maintains STEX agreement, reduces DSC agreement, and improves ODTX and TGA agreement when compared to the original model. In addition, we describe a means to use implicit hydrodynamic simulations of DSC experiments to develop a reaction model for TNT melting

The Application of Global Kinetic Models to HMX Beta-Delta Transition and Cookoff Processes

The reduction of the number of reactions in kinetic models for both the HMX beta-delta phase transition and thermal cookoff provides an attractive alternative to traditional multi-stage kinetic models due to reduced calibration effort requirements. In this study, we use the LLNL code ALE3D to provide calibrated kinetic parameters for a two-reaction bidirectional beta-delta HMX phase transition model based on Sandia Instrumented Thermal Ignition (SITI) and Scaled Thermal Explosion (STEX) temperature history curves, and a Prout-Tompkins cookoff model based on One-Dimensional Time to Explosion (ODTX) data. Results show that the two-reaction bidirectional beta-delta transition model presented here agrees as well with STEX and SITI temperature history curves as a reversible four-reaction Arrhenius model, yet requires an order of magnitude less computational effort. In addition, a single-reaction Prout-Tompkins model calibrated to ODTX data provides better agreement with ODTX data than a traditional multi-step Arrhenius model, and can contain up to 90% less chemistry-limited time steps for low-temperature ODTX simulations. Manual calibration methods for the Prout-Tompkins kinetics provide much better agreement with ODTX experimental data than parameters derived from Differential Scanning Calorimetry (DSC) measurements at atmospheric pressure. The predicted surface temperature at explosion for STEX cookoff simulations is a weak function of the cookoff model used, and a reduction of up to 15% of chemistry-limited time steps can be achieved by neglecting the beta-delta transition for this type of simulation. Finally, the inclusion of the beta-delta transition model in the overall kinetics model can affect the predicted time to explosion by 1% for the traditional multi-step Arrhenius approach, while up to 11% using a Prout-Tompkins cookoff model

Thermal-Structural Analysis of the MacArthur Maze Freeway Collapse

At approximately 3:41 AM on the morning of April 29, 2007, a tractor-trailer rig carrying 8,600 gallons (32.6 m{sup 3}) of fuel overturned on Interstate 880 in Oakland, CA. The resultant fire weakened the surrounding steel superstructure and caused a 50-yard (45.7 m) long section of the above connecting ramp from Interstate 80 to Interstate 580 to fail in approximately 18 minutes. In this study, we performed a loosely-coupled thermal-structural finite element analysis of the freeway using the LLNL Engineering codes NIKE3D, DYNA3D and TOPAZ3D. First, we applied an implicit structural code to statically initialize the stresses and displacements in the roadway at ambient conditions due to gravity loading. Next, we performed a thermal analysis by approximating the tanker fire as a moving box region of uniform temperature. This approach allowed for feasible calculation of the fire-to-structure radiative view factors and convective heat transport. We used a mass scaling methodology in the thermal analysis to reduce the overall simulation time so an explicit structural analysis could be used, which provided a more computationally efficient simulation of structural failure. Our approach showed structural failure of both spans due to thermal softening under gravity loading at approximately 20 minutes for a fixed fire temperature of 1200 C and fixed thermal properties. When temperature-dependent thermal properties were applied, the south and north spans collapsed at approximately 10 minutes and 16 minutes, respectively. Finally, we performed a preliminary fully-coupled analysis of the system using the new LLNL implicit multi-mechanics code Diablo. Our investigation shows that our approach provides a reasonable first-order analysis of the system, but improved modeling of the transport properties and the girder-box beam connections is required for more accurate predictions

A Historical and Current Perspective on Predicting Thermal Cookoff Behavior

Prediction of thermal explosions using chemical kinetic models dates back nearly a century. However, it has only been within the past 25 years that kinetic models and digital computers made reliable predictions possible. Two basic approaches have been used to derive chemical kinetic models for high explosives: [1] measurement of the reaction rate of small samples by mass loss (thermogravimetric analysis, TGA), heat release (differential scanning calorimetry, DSC), or evolved gas analysis (mass spectrometry, infrared spectrometry, etc.) or [2] inference from larger-scale experiments measuring the critical temperature (T{sub m}, lowest T for self-initiation), the time to explosion as a function of temperature, and sometimes a few other results, such as temperature profiles. Some of the basic principles of chemical kinetics involved are outlined, and major advances in these two approaches through the years are reviewed

PBXN-9 Ignition Kinetics and Deflagration Rates

The ignition kinetics and deflagration rates of PBXN-9 were measured using specially designed instruments at LLNL and compared with previous work on similar HMX based materials. Ignition kinetics were measured based on the One Dimensional Time-to-Explosion combined with ALE3D modeling. Results of these experiments indicate that PBXN-9 behaves much like other HMX based materials (i.e. LX-04, LX-07, LX-10 and PBX-9501) and the dominant factor in these experiments is the type of explosive, not the type of binder/plasticizer. In contrast, the deflagration behavior of PBXN-9 is quite different from similar high weight percent HMX based materials (i.e LX-10, LX-07 and PBX-9501). PBXN-9 burns in a laminar manner over the full pressure range studied (0-310 MPa) unlike LX-10, LX-07, and PBX-9501. The difference in deflagration behavior is attributed to the nature of the binder/plasticizer alone or in conjunction with the volume of binder present in PBXN-9

Full-Process Computer Model of Magnetron Sputter, Part I: Test Existing State-of-Art Components

This work is part of a larger project to develop a modeling capability for magnetron sputter deposition. The process is divided into four steps: plasma transport, target sputter, neutral gas and sputtered atom transport, and film growth, shown schematically in Fig. 1. Each of these is simulated separately in this Part 1 of the project, which is jointly funded between CMLS and Engineering. The Engineering portion is the plasma modeling, in step 1. The plasma modeling was performed using the Object-Oriented Particle-In-Cell code (OOPIC) from UC Berkeley [1]. Figure 2 shows the electron density in the simulated region, using magnetic field strength input from experiments by Bohlmark [2], where a scale of 1% is used. Figures 3 and 4 depict the magnetic field components that were generated using two-dimensional linear interpolation of Bohlmark's experimental data. The goal of the overall modeling tool is to understand, and later predict, relationships between parameters of film deposition we can change (such as gas pressure, gun voltage, and target-substrate distance) and key properties of the results (such as film stress, density, and stoichiometry.) The simulation must use existing codes, either open-source or low-cost, not develop new codes. In part 1 (FY07) we identified and tested the best available code for each process step, then determined if it can cover the size and time scales we need in reasonable computation times. We also had to determine if the process steps are sufficiently decoupled that they can be treated separately, and identify any research-level issues preventing practical use of these codes. Part 2 will consider whether the codes can be (or need to be) made to talk to each other and integrated into a whole

Methods for Calibration of Prout-Tompkins Kinetics Parameters Using EZM Iteration and GLO

This document contains information regarding the standard procedures used to calibrate chemical kinetics parameters for the extended Prout-Tompkins model to match experimental data. Two methods for calibration are mentioned: EZM calibration and GLO calibration. EZM calibration matches kinetics parameters to three data points, while GLO calibration slightly adjusts kinetic parameters to match multiple points. Information is provided regarding the theoretical approach and application procedure for both of these calibration algorithms. It is recommended that for the calibration process, the user begin with EZM calibration to provide a good estimate, and then fine-tune the parameters using GLO. Two examples have been provided to guide the reader through a general calibrating process

Phonon Transport in Graphene

Properties of phonons - quanta of the crystal lattice vibrations - in graphene have attracted strong attention of the physics and engineering communities. Acoustic phonons are the main heat carriers in graphene near room temperature while optical phonons are used for counting the number of atomic planes in Raman experiments with few-layer graphene. It was shown both theoretically and experimentally that transport properties of phonons, i.e. energy dispersion and scattering rates, are substantially different in the quasi two-dimensional system such as graphene compared to basal planes in graphite or three-dimensional bulk crystals. The unique nature of two-dimensional phonon transport translates to unusual heat conduction in graphene and related materials. In this review we outline different theoretical approaches developed for phonon transport in graphene, discuss contributions of the in-plane and cross-plane phonon modes and provide comparison with available experimental thermal conductivity data. Particular attention is given to analysis of recent theoretical results for the phonon thermal conductivity of graphene and few-layer graphene, and the effects of the strain, defects and isotopes on the phonon transport in these systems.Comment: invited review; 41 pages; 9 figures; 3 table