Theoretical Study of the Thermochemistry of Molecules in the Si-O-H System

Allendorf, Mark D.; Melius, Carl F.; Ho, Pauline; Zachariah, Michael R.

doi:10.1021/j100041a052

Cited by 141 publications

(151 citation statements)

References 6 publications

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“…A second law enthalpy and entropy and a third law enthalpy for the reaction of water vapor and Si02 to form Si(OH)4 are reported. These compare favorably with theoretical calculations [48] and previous experimental data [38]. 1 OOOOlT (K) Figure 3.…”

Section: Discussionsupporting

confidence: 89%

“…Values from the calculations of Allendorf et al [48] and experimental measurements of Hashimoto [38] are shown for comparison and the agreement is very good. This was used with the standard third law equation to calculation an enthalpy of reaction for reaction (1Oc): ( 2 9 8 ) …”

Section: Experimental Study Of the Si-0-h Systemmentioning

confidence: 78%

“…One is based on treatment of the hydroxyl group as a pseudo-halide [43]; the other is based on ab initio methods [48].…”

Section: Experimental Study Of the Si-0-h Systemmentioning

confidence: 99%

“…He derives second law enthalpies and entropies from his measurements. We did a transpiration and mass spectrometry study to look further at the identity of the vapor species and also obtain third law enthalpies, based on the ab initio thermal functions of Allendorf et al [48].…”

Section: Experimental Study Of the Si-0-h Systemmentioning

confidence: 99%

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Interactions of water vapor with oxides at elevated temperatures

Jacobson

Myers

Opila

et al. 2005

Journal of Physics and Chemistry of Solids

100

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Many volatile metal hydroxides form by reaction of the corresponding metal oxide with water vapor. These reactions are important in a number of high temperature corrosion processes. Experimental methods for studying the thermodynamics of metal hydroxides include: gas leak Knudsen cell mass spectrometry, free jet sampling mass spectrometry, transpiration and h ydrogen-oxygen flame studies. The available experimental information is reviewed and the most stable metal hydroxide species are correlated with position in the periodic table. Current studies in our laboratory on the Si-0-H system are discussed.

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Section: Discussionsupporting

confidence: 89%

Section: Experimental Study Of the Si-0-h Systemmentioning

confidence: 78%

“…One is based on treatment of the hydroxyl group as a pseudo-halide [43]; the other is based on ab initio methods [48].…”

Section: Experimental Study Of the Si-0-h Systemmentioning

confidence: 99%

Section: Experimental Study Of the Si-0-h Systemmentioning

confidence: 99%

See 2 more Smart Citations

Interactions of water vapor with oxides at elevated temperatures

Jacobson

Myers

Opila

et al. 2005

Journal of Physics and Chemistry of Solids

100

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show abstract

“…This approach was found to give results consistent to about 1% for molecules in the NIST database. For species not in the NIST database, the estimated thermodynamic quantities were taken from formal calculations, such as those in Zachariah and Tsang 3 or Allendorf, et al 49 For species not in the NIST database and for which no formal calculations exist, we use the three-term representation: a, = CWIR a 6 = H 0 /R-a 1 (298) a 7 = S°/R-alln (298) In addition, we used approximations for the heat capacity and the entropy terms for molecules where these are not available. For the heat capacity, we use the classical mechanics approximation: Cp = (3n -2)R, where n is the number of atoms in the molecule.…”

mentioning

confidence: 99%

Measurements and modeling of SiCl4 combustion in a low-pressure H2/O2 flame

Moore

Brady

Martin

2006

Combustion and Flame

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Co-deposition of Silica, Alumina, and Aluminosilicates from Mixtures of CH3SiCl3, AlCl3, CO2, and H2. Thermodynamic Analysis and Experimental Kinetics Investigation

Nitodas

Sotirchos

1999

Chem. Vap. Deposition

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The co-deposition of silica, alumina, and aluminosilicates from mixtures of methyltrichlorosilane, aluminum trichloride, carbon dioxide, and hydrogen was investigated in this study. In order to elucidate some aspects of the co-deposition process, the deposition of pure silica and pure alumina from mixtures of methyltrichlorosilane and aluminum trichloride, respectively, with CO 2 and H 2 was also investigated. Kinetic data were obtained by carrying out CVD experiments on SiC substrates in a hot-wall reactor of tubular geometry, which permitted continuous monitoring of the deposition rate through the use of a microbalance. Reaction rate data are presented for temperatures between 1073 and 1373 K (800±1100 C) at 13.3 kPa (100 torr) pressure for various feed compositions and various positions along the axis of the deposition reactor. Thermodynamic equilibrium computations were performed on the Al/Si/Cl/C/O/H, Al/Cl/C/O/H, and Si/Cl/C/O/H systems at the conditions used in the deposition experiments. The experimental observations are discussed in the context of the results of the equilibrium analysis and of past studies. Among the most interesting findings of this study is that the presence of AlCl 3 has a catalytic effect on the incorporation of silica in the deposit, leading to co-deposition rates that are a factor of 2±3 higher than the deposition rates that are obtained when only one of the two chlorides (CH 3 SiCl 3 or AlCl 3 ) is present in the feed.

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Theoretical Study of the Thermochemistry of Molecules in the Si-O-H System

Cited by 141 publications

References 6 publications

Interactions of water vapor with oxides at elevated temperatures

Interactions of water vapor with oxides at elevated temperatures

Measurements and modeling of SiCl4 combustion in a low-pressure H2/O2 flame

Co-deposition of Silica, Alumina, and Aluminosilicates from Mixtures of CH3SiCl3, AlCl3, CO2, and H2. Thermodynamic Analysis and Experimental Kinetics Investigation

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