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dgtoexo2: A Distorted Grid Output File to Exodus II Finite Element Database Conversion Utility

Description: This report describes how to obtain publication-quality graphics from distorted grid electronic structure codes using the combination of the conversion utility, dgtoexo2, and mustafa, an AVS Express application. dgtoexo2 converts scalar function results from a format applicable to distorted grid codes into the Exodus II unstructured finite element data representation. nmstafa can read Exodus II files and use the AVS Express engine to visualize data on unix and Windows NT platforms. Though not designed for the purpose, the dgtoexo2/EXOdUS II/mustafa combination is sufficiently versatile to provide for the specialized graphics needs of electronic structure codes. The combination also scales well, producing robust performance for problems involving millions of grid points.
Date: December 1, 1998
Creator: Moffat, H.K.
Partner: UNT Libraries Government Documents Department

TEOS surface chemistry on SiO{sub 2} at CVD temperatures and pressures

Description: We have developed a significantly improved understanding of thermal TEOS (tetraethylorthosilicate, Si(OCH{sub 2}CH{sub 3}){sub 4}) surface chemistry at CVD (chemical vapor deposition) temperatures and pressures. This was accomplished using GCMS (gas chromatography-mass spectroscopy) and FTIR (Fourier transform infrared spectroscopy) to examine how TEOS reaction rates are influenced by factors critical to the heterogeneous reaction. This included determining the TEOS pressure dependence, testing if reaction by-products inhibit TEOS decomposition, evaluating functional groups on the SiO{sub 2} surface as potential reaction sites, and establishing the functional group coverage dependencies. Our results show that TEOS decomposition rates are first-order in TEOS pressure and independent of the surface reaction by-products and the relative coverages of siloxane bridges (Si-O-Si) and hydroxyls on SiO{sub 2}. These conclusions suggest that a precise knowledge of functional group coverages on SiO{sub 2} is not essential for modeling thermal TEOS decomposition rates at 1000K. In the absence of gas-phase reactions, growth rates should be directly proportional to TEOS pressure. Therefore, it is likely that non-uniform SiO{sub 2} depositions observed in thermal TEOS CVD are due to depletion of TEOS in the gas-phase and/or thermal gradients on the surface.
Date: December 31, 1995
Creator: Bartrarm, M.E. & Moffat, H.K.
Partner: UNT Libraries Government Documents Department

TEOS reaction rates on SiO{sub 2} at 1000K: Zero-order dependence on hydroxyl coverage and implications for reactions with three-membered siloxane rings

Description: We have determined key kinetic parameters for the reaction of TEOS (tetraethylorthosilicate) on SiO{sub 2}. This was accomplished under conditions (20 to 500 mTorr at 1000 K) that pertain directly to TEOS-based CVD (chemical vapor deposition) processes. TEOS reactions were carried out using deuterated silanols (SiOD) on the initial SiO{sub 2} surface. This allowed FTIR (Fourier transform infrared spectroscopy) measurements to distinguish the consumption of SiOD by TEOS from the concurrent formation of SiOH which results from TEOS decomposition at 1000 K. While SiOD consumption did exhibit a first-order dependence on SiOD coverage, SiOH formation exhibited a zero-order dependence on the total coverage of hydroxyl groups. This suggests that reactions with hydroxyl groups alone can not account for all of the TEOS decomposition reactions at 1000 K. Since the low coverage of two-membered siloxane ((Si-O){sub 2}) rings was consumed during the initial TEOS exposure, siloxane (Si-O-Si) bridges in three-membered siloxane ((Si-O){sub 3}) rings may be the additional species responsible for the constant rate of TEOS decomposition. However, it is not conclusive that this type of site-specific mechanism controls the chemistry. The data may also be explained with a site-independent mechanism in which intramolecular decomposition of TEOS on the surface provides a common rate-determining step for subsequent consumption of hydroxyls and siloxane bridges on SiO{sub 2}. Regardless of the specific mechanism, our results predict that deposition rates will be insensitive to the relative coverages of siloxane bridges and hydroxyls on SiO{sub 2}. Therefore, a precise knowledge of the coverages of these species on SiO{sub 2} is not essential for modeling thermal TEOS decomposition rates.
Date: December 1, 1995
Creator: Bartram, M.E. & Moffat, H.K.
Partner: UNT Libraries Government Documents Department

TEOS-based SiO{sub 2} chemical vapor deposition: Reaction kinetics and related surface chemistry

Description: We have developed a comprehensive understanding of thermal TEOS (tetracthylorthosificate, Si(OCH{sub 2}CH{sub 3}){sub 4}) surface chemistry at CVD (chemical vapor deposition) temperatures and pressures. This was accomplished by examining how TEOS reaction rate are influenced by factors critical to the heterogeneous reaction. This includes determining the TEOS pressure dependence, testing if reaction by-products inhibit TEOS decomposition, identifying reaction sites on the surface, and establishing the reaction sites coverage dependencies. We evaluated the pressure dependencies and by-product inhibition with GCMS. The experiments in a cold-wall research reactor revealed that the TEOS surface reaction at 1000K (1) was first-order with respect to TEOS pressure (0.10 to 1.50Torr) and (2) was not inhibited by surface reaction by-products (ethylene, ethanol, and water). Reactivities of surface sites and their coverage dependencies were compared with FTIR. Our experiments demonstrated that two-membered siloxane ((Si-O){sub 2}) rings on the SiO{sub 2} surface were consumed almost instantaneously when exposed to TEOS. Our FTIR experiments also revealed that TEOS decomposition was zero-order with respect to coverages of hydroxyl groups and (by indirect evidence) three-membered siloxane ((Si-O){sub 3}) rings. This type of site-independent reactivity is consistent with TEOS reacting with hydroxyl groups and (Si-O){sub 3} rings via a common rate-determining step at 1000K. With respect to deposition uniformity, our results predict that deposition rates will be insensitive to the relative coverages of (Si-O){sub 3} rings and hydroxyls on SiO{sub 2} as well as the re-adsorbed by-products of the surface reaction. Therefore, it is likely that nonuniform SiO{sub 2} depositions from TEOS reactions are due to depletion of TEOS in the gas-phase and/or thermal gradients.
Date: November 1, 1995
Creator: Bartram, M.E. & Moffat, H.K.
Partner: UNT Libraries Government Documents Department

AURORA: A FORTRAN program for modeling well stirred plasma and thermal reactors with gas and surface reactions

Description: The AURORA Software is a FORTRAN computer program that predicts the steady-state or time-averaged properties of a well mixed or perfectly stirred reactor for plasma or thermal chemistry systems. The software was based on the previously released software, SURFACE PSR which was written for application to thermal CVD reactor systems. AURORA allows modeling of non-thermal, plasma reactors with the determination of ion and electron concentrations and the electron temperature, in addition to the neutral radical species concentrations. Well stirred reactors are characterized by a reactor volume, residence time or mass flow rate, heat loss or gas temperature, surface area, surface temperature, the incoming temperature and mixture composition, as well as the power deposited into the plasma for non-thermal systems. The model described here accounts for finite-rate elementary chemical reactions both in the gas phase and on the surface. The governing equations are a system of nonlinear algebraic relations. The program solves these equations using a hybrid Newton/time-integration method embodied by the software package TWOPNT. The program runs in conjunction with the new CHEMKIN-III and SURFACE CHEMKIN-III packages, which handle the chemical reaction mechanisms for thermal and non-thermal systems. CHEMKIN-III allows for specification of electron-impact reactions, excitation losses, and elastic-collision losses for electrons.
Date: February 1, 1996
Creator: Meeks, E.; Grcar, J.F.; Kee, R.J. & Moffat, H.K.
Partner: UNT Libraries Government Documents Department

Surface Stoichiometry, Structure, and Kinetics of GaAs MOCVD

Description: We have used reflectance-difference spectroscopy (RDS) to examine the surface phases of GaAs(100) during metalorganic chemical vapor deposition (MOCVD). Since the identities of two important surface phases were unknown, we determined their structure and stoichiometry using a variety of surface science techniques. The Type III phase is a newly characterized As-rich (1 X 2)-CH{sub 3} reconstruction. The Type II phase is a metastable derivative of the Type I phase. RDS also indicates that the surface during MOCVD has a considerable degree of heterogeneity. Deposition rates were measured over a similar range of conditions and the kinetically-limited regime was found to correlate with the Type III phase. A simple kinetic model was found to quantitatively describe the deposition rates.
Date: January 29, 1999
Creator: Baucom, K.C.; Creighton, J.R. & Moffat, H.K.
Partner: UNT Libraries Government Documents Department

Monitoring of MOCVD reactants by UV absorption

Description: In this paper, we describe how UV absorption measurements can be used to measure the flow rates of metal organic chemical vapor deposition (MOCVD) reactants. This method utilizes the calculation of UV extinction coefficients by measuring the total pressure and absorbance in the neat reactant system. The development of this quantitative reactant flow rate monitor allows for the direct measurement of the efficiency of a reactant bubbler. We demonstrate bubbler efficiency results for TMGa, and then explain some discrepancies found in the TMAl system due to the monomer to dimer equilibrium. Also, the UV absorption spectra of metal organic and hydride MOCVD reactants over the wavelength range 185 to 400 nm are reported.
Date: July 1, 1995
Creator: Baucom, K.C.; Killeen, K.P. & Moffat, H.K.
Partner: UNT Libraries Government Documents Department

Surface chemistry of boron-doped SiO{sub 2} CVD: Enhanced uptake of tetraethyl orthosilicate by hydroxyl groups bonded to boron

Description: Insight into how dopants can enhance deposition rates has been obtained by comparing reactivities of tetraethyl orthosilicate (TEOS, Si(OCH{sub 2}CH{sub 3}){sub 4}) with silanol and boranol groups on SiO{sub 2}. This comparison is relevant for boron-doped SiO{sub 2} film growth from TEOS and trimethyl borate (TMB, B(OCH{sub 3}){sub 3}) sources since boranols and silanols are expected to be present on surface during the (CVD). A silica substrate having coadsorbed deuterated silanols (SIOD) and boranols (BOD) was reacted with TEOS in a cold-wall reactor in the mTorr pressure regime at 1000K. Reactions were followed with Fourier transform infrared spectroscopy. Use of deuterated hydroxyls allowed consumption of hydroxyls by TEOS chemisorption to be distinguished from concurrent formation of SIOH and BOH that results from TEOS decomposition. It was found that TEOS reacts with BOD at twice the rate observed for SIOD demonstrating that hydroxyl groups bonded to boron increase the rate of TEOS chemisorption. Surface ethoxy groups produced by chemisorption of TEOS decompose at a slower rate in the presence of TMB decomposition products. Possible dependencies on reactor geometries and other deposition conditions may determine which of these two competing effects will control deposition rates. This may explain (in part) why the rate enhancement effect is not always observed in boron-doped SiO{sub 2} CVD processes.
Date: December 31, 1993
Creator: Bartram, M. E. & Moffat, H. K.
Partner: UNT Libraries Government Documents Department

MP Salsa: a finite element computer program for reacting flow problems. Part 1--theoretical development

Description: The theoretical background for the finite element computer program, MPSalsa, is presented in detail. MPSalsa is designed to solve laminar, low Mach number, two- or three-dimensional incompressible and variable density reacting fluid flows on massively parallel computers, using a Petrov-Galerkin finite element formulation. The code has the capability to solve coupled fluid flow, heat transport, multicomponent species transport, and finite-rate chemical reactions, and to solver coupled multiple Poisson or advection-diffusion- reaction equations. The program employs the CHEMKIN library to provide a rigorous treatment of multicomponent ideal gas kinetics and transport. Chemical reactions occurring in the gas phase and on surfaces are treated by calls to CHEMKIN and SURFACE CHEMKIN, respectively. The code employs unstructured meshes, using the EXODUS II finite element data base suite of programs for its input and output files. MPSalsa solves both transient and steady flows by using fully implicit time integration, an inexact Newton method and iterative solvers based on preconditioned Krylov methods as implemented in the Aztec solver library.
Date: May 1, 1996
Creator: Shadid, J.N.; Moffat, H.K.; Hutchinson, S.A.; Hennigan, G.L.; Devine, K.D. & Salinger, A.G.
Partner: UNT Libraries Government Documents Department

Massively parallel computation of 3D flow and reactions in chemical vapor deposition reactors

Description: Computer modeling of Chemical Vapor Deposition (CVD) reactors can greatly aid in the understanding, design, and optimization of these complex systems. Modeling is particularly attractive in these systems since the costs of experimentally evaluating many design alternatives can be prohibitively expensive, time consuming, and even dangerous, when working with toxic chemicals like Arsine (AsH{sub 3}): until now, predictive modeling has not been possible for most systems since the behavior is three-dimensional and governed by complex reaction mechanisms. In addition, CVD reactors often exhibit large thermal gradients, large changes in physical properties over regions of the domain, and significant thermal diffusion for gas mixtures with widely varying molecular weights. As a result, significant simplifications in the models have been made which erode the accuracy of the models` predictions. In this paper, the authors will demonstrate how the vast computational resources of massively parallel computers can be exploited to make possible the analysis of models that include coupled fluid flow and detailed chemistry in three-dimensional domains. For the most part, models have either simplified the reaction mechanisms and concentrated on the fluid flow, or have simplified the fluid flow and concentrated on rigorous reactions. An important CVD research thrust has been in detailed modeling of fluid flow and heat transfer in the reactor vessel, treating transport and reaction of chemical species either very simply or as a totally decoupled problem. Using the analogy between heat transfer and mass transfer, and the fact that deposition is often diffusion limited, much can be learned from these calculations; however, the effects of thermal diffusion, the change in physical properties with composition, and the incorporation of surface reaction mechanisms are not included in this model, nor can transitions to three-dimensional flows be detected.
Date: December 1, 1997
Creator: Salinger, A.G.; Shadid, J.N.; Hutchinson, S.A.; Hennigan, G.L.; Devine, K.D. & Moffat, H.K.
Partner: UNT Libraries Government Documents Department

MPSalsa Version 1.5: A Finite Element Computer Program for Reacting Flow Problems: Part 1 - Theoretical Development

Description: The theoretical background for the finite element computer program, MPSalsa Version 1.5, is presented in detail. MPSalsa is designed to solve laminar or turbulent low Mach number, two- or three-dimensional incompressible and variable density reacting fluid flows on massively parallel computers, using a Petrov-Galerkin finite element formulation. The code has the capability to solve coupled fluid flow (with auxiliary turbulence equations), heat transport, multicomponent species transport, and finite-rate chemical reactions, and to solve coupled multiple Poisson or advection-diffusion-reaction equations. The program employs the CHEMKIN library to provide a rigorous treatment of multicomponent ideal gas kinetics and transport. Chemical reactions occurring in the gas phase and on surfaces are treated by calls to CHEMKIN and SURFACE CHEMK3N, respectively. The code employs unstructured meshes, using the EXODUS II finite element database suite of programs for its input and output files. MPSalsa solves both transient and steady flows by using fully implicit time integration, an inexact Newton method and iterative solvers based on preconditioned Krylov methods as implemented in the Aztec. solver library.
Date: January 1, 1999
Creator: Devine, K.D.; Hennigan, G.L.; Hutchinson, S.A.; Moffat, H.K.; Salinger, A.G.; Schmidt, R.C. et al.
Partner: UNT Libraries Government Documents Department