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Development of a Computational Chemical Vapor Deposition Model: Applications to Indium Nitride and DicyanovinylanilineA computational chemical vapor deposition (CVD) model is presented, that couples chemical reaction mechanisms with fluid dynamic simulations for vapor deposition experiments. The chemical properties of the systems under investigation are evaluated using quantum, molecular and statistical mechanics models. The fluid dynamic computations are performed using the CFD-ACE program, which can simulate multispecies transport, heat and mass transfer, gas phase chemistry, chemistry of adsorbed species, pulsed reactant flow and variable gravity conditions. Two experimental setups are being studied, in order to fabricate films of: (a) indium nitride (InN) from the gas or surface phase reaction of trimethylindium and ammonia; and (b) 4-(1,1)dicyanovinyl-dimethylaminoaniline (DCVA) by vapor deposition. Modeling of these setups requires knowledge of three groups of properties: thermodynamic properties (heat capacity), transport properties (diffusion, viscosity, and thermal conductivity), and kinetic properties (rate constants for all possible elementary chemical reactions). These properties are evaluated using computational methods whenever experimental data is not available for the species or for the elementary reactions. The chemical vapor deposition model is applied to InN and DCVA. Several possible InN mechanisms are proposed and analyzed. The CVD model simulations of InN show that the deposition rate of InN is more efficient when pulsing chemistry is used under conditions of high pressure and microgravity. An analysis of the chemical properties of DCVA show that DCVA dimers may form under certain conditions of physical vapor transport. CVD simulations of the DCVA system suggest that deposition of the DCVA dimer may play a small role in the film and crystal growth processes.
Document ID
20020043274
Acquisition Source
Headquarters
Document Type
Other
Authors
Cardelino, Carlos
(Georgia Inst. of Tech. Atlanta, GA United States)
Date Acquired
August 20, 2013
Publication Date
October 1, 1999
Publication Information
Publication: 1999 NASA/ASEE Summer Faculty Fellowship Program
Subject Category
Inorganic, Organic And Physical Chemistry
Funding Number(s)
CONTRACT_GRANT: NGT8-52874
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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