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APCVD Glass Coating with Tin Oxide (SnO2)

These files can be used to perform thermodynamic modeling of on-line deposition of tin oxide (SnO2) using atmospheric pressure chemical vapor deposition (APCVD). Those in CHEMKIN format are for modeling the gas phase only; those in ChemSage format can be used to model film formation using either the ChemSage or FactSage software. Files customized for the four most commonly used precursor systems are provided. Data for condensed phases (e.g., SnO2) were obtained from Ref. 1. References for individual gas-phase species can be found in the "comments" section for each species on this web site. Many of the tin-containing compounds are from Refs. 2 and 3. Detailed comments concerning the appropriate uses of these data sets are included in the header for each file.


Precursor systems:

SnCl4 + H2O
Gas-phase only (CHEMKIN format) TTC_data.txt
Gas-phase + SnO2 condensed phase (ChemSage format)* TTC.dat
Sn(CH3)4 (TMT) + O2 + H2O
Gas-phase only (CHEMKIN format) TMT_data.txt
Gas-phase + SnO2 condensed phase (ChemSage format)* TMT.dat
Sn(CH3)2Cl2 (DMTC) + O2 + H2O
Gas-phase only (CHEMKIN format) DMTC_data.txt
Gas-phase + SnO2 condensed phase (ChemSage format)* DMTC.dat
SnCl3(C4H9) (MBTC) + O2 + H2O
Gas-phase only (CHEMKIN format) MBTC_data.txt
Gas-phase + SnO2 condensed phase (ChemSage format)* MBTC.dat
  * Include SnO2 and other condensed species by selecting 
    thermodynamic data for them from the Chemsage or Factsage  
    libraries associated with your version of one of those programs.

References:

1. C.W. Bale, P. Chartrand, S.A. Degterov, G. Eriksson, K. Hack, R.B. Mahfoud, J. Melancon, A.D. Pelton, and S. Petersen, "FactSage Thermochemical Software and Databases," Calphad 26(2), 189-228 (2002).
2. M. D. Allendorf, C. F. Melius "BAC-MP4 Predictions of Thermochemistry for Gas-Phase Tin Compounds in the Sn-H-C-Cl System," J. Phys. Chem. A., in press 2005.
3. I. M. B. Nielsen, C. L. Janssen, M. D. Allendorf "Ab initio predictions for thermochemical parameters for tin-oxygen compounds," J. Phys. Chem. A., 107, 5122 (2003).


APCVD Glass Coating with Titanium Dioxide (TiO2)

This file can be used to perform thermodynamic modeling of on-line deposition of titanium dioxide (TiO2) using atmospheric pressure chemical vapor deposition (APCVD). Data for TiCl4 are from Ref. 1 below; data for TiClx (x = 2 – 4) are from Ref. 2. Vibrational frequencies reported in reference 2 were used to obtain temperature-dependent thermodynamic properties for the TiClx species, using standard statistical mechanics methods.

Precursor systems:

TiCl4 + O2 (+ H2O) in N2 or H2 (Ti-H-O-Cl system) TiCl4_oxidation.txt

Format: ChemSage

References:

1. M. W Chase, C. A. Davies, J. R. Downey, D. J. Frurip, R. A. McDonald, and A. N. Szverud, J. Phys. Chem. Ref. Data, 1985, 14 (1985).
2. D. L. Hildenbrand, High Temp. Mater. Sci., 35, 151 (1996).
Content Comments to Mark Allendorf
Site Comments to Michelle Medlin
Last Modified on Oct 9, 2009
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