Understanding gas-phase reactions in the thermal CVD of hard coatings using computational methods

Surface and Coatings Technology

Volumn 108-109, Issue , 1998, Pages 191-199

  Allendorf, Mark D ^a   Melius, Carl F ^a  

^a SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

Ab initio techniques; Bond additivity correction (BAC) method; Boron nitride; Chemical vapor deposition; Computational methods; Gas phase kinetics; RRKM theory; Silicon carbide; TiCl4 decomposition

Indexed keywords

BORON COMPOUNDS; CHEMICAL VAPOR DEPOSITION; COMPUTATIONAL METHODS; MOLECULAR DYNAMICS; QUANTUM THEORY; REACTION KINETICS; SILICON CARBIDE; TITANIUM COMPOUNDS;

BOND ADDITIVITY CORRECTION (BAC) METHOD; BORON NITRIDE; HARD COATINGS; TITANIUM CHLORIDE;

COATINGS;

EID: 0040366389     PISSN: 02578972     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0257-8972(98)00660-4     Document Type: Article

References (48)

1. Coltrin M.E., Kee R.J., Evans G.H. J. Electrochem. Soc. 136:1989;819.
2. R.S. Larson, M.D. Allendorf, in: Thirteenth Int. Conf. Chem. Vapor Dep., The Electrochemical Society, Pennington, 1996, p. 41.
3. Kurtz S.R., Gordon R.G. Thin Solid Films. 140:1983;277.
4. Weiller B.H. J. Am. Chem. Soc. 118:1996;4975.
5. M.D. Allendorf, T.H. Osterheld, in: Chemical Vapor Deposition of Refractory Ceramics and Metals III, Materials Research Society, Pittsburgh, 1995, p. 39.
6. Papasouliotis G.D., Sotirchos S.V. J. Electrochem. Soc. 141:1994;1599.
7. Ruf B., Behrendt F., Deutschmann O., Warnatz J. J. Appl. Phys. 79:1996;7256.
8. S.W. Benson, Thermochemical Kinetics, 2nd ed., J. Wiley and Sons, New York, 1976.
9. Cohen N., Benson S.W. Chem. Rev. 93:1993;2419.
10. Luo Y.-R., Benson S.W. J. Phys. Chem. 93:1989;3791.
11. Allendorf M.D., Melius C.F. J. Phys. Chem. A (and Refs. therein). 101:1997;2670.
12. Curtiss L.A., Raghavachari K., Trucks G.W., Pople J.A. J. Chem. Phys. 94:1991;7221.
13. Ochterski J.W., Petersson G.A., Wiberg K.B. J. Am. Chem. Soc. (and Refs. therein). 117:1995;11299.
14. C.F. Melius, in: S.N. Bulusu (Ed.), Chemistry and Physics of Energetic Materials, Kluwer Academic Publishers, Dorderecht, 1990, p. 21.
15. Redfern P.C., Blaudeau J.-P., Curtiss L.A. J. Phys. Chem. A. 101:1997;8701.
16. Ho P., Melius C.F. J. Phys. Chem. 99:1995;2166.
17. D.A. McQuarrie, Statistical Mechanics, Harper and Row, New York, 1973.
18. W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
19. Raghavachari K., Trucks G.W., Pople J.A., Head-Gordon M. Chem. Phys. Lett. 157:1989;479.
20. Scuseria G.E. Chem. Phys. Lett. 176:1991;27.
21. A. Szabo, N.S. Ostlund, Modern Quantum Chemistry, McGraw-Hill, New York, 1989.
22. C.F. Melius, M.D. Allendorf, M.E. Colvin, in: Fourteenth Int. Conf. on Chem. Vapor Dep./EUROCVD-11, The Electrochemical Society, Pennington, 1997, p. 1.
23. Ochterski J.W., Petersson G.A., Montgomery J.A. Jr. J. Chem. Phys. 104:1996;2598.
24. C.F. Melius, Sandia National Laboratories, personal communication, 1998.
25. Ho P., Melius C.F. J. Phys. Chem. 94:1990;5120-5127.
26. R. Walsh, in: S. Patai, Z. Rappoport (Ed.), The Chemistry of Organic Silicon Compounds, Wiley, New York, 1989, p. 371-391.
27. R.G. Gilbert, S.C. Smith, Theory of Unimolecular and Recombination Reactions, Blackwell Scientific Publications, Oxford, 1990.
28. Teyssandier F., Allendorf M.D. J. Electrochem. Soc. 145:1997;2167.
29. Osterheld T.H., Allendorf M.D., Melius C.F. J. Phys. Chem. 98:1994;6995.
30. Baulch D.L., Cobos C.J., Cox R.A., Esser P.F., Just T., Kerr J.A., Pilling M.J., Troe J., Walker R.W., Warnatz J. J. Phys. Chem. Ref. Data. 21:1992;411.
31. A.H. McDaniel, M.D. Allendorf, J. Phys. Chem. 1998 (in press).
32. M.D. Allendorf, C.F. Melius, T.H. Osterheld, in: Covalent Ceramics III: Science and Technology of Non-Oxides, Materials Research Society, Pittsburgh, 1996, p. 459.
33. Simka H., Hierlemann M., Utz M., Jensen K.F. J. Electrochem. Soc. 143:1996;2646.
34. Chu J.C.S., Soller R., Lin M.C., Melius C.F. J. Phys. Chem. 99:1995;663.
35. S.J. Harris, J. Kiefer, Q. Zhang, A. Schoene, K.-W. Lee, J. Electrochem. Soc., 1998 (in press).
36. W.C. Gardiner Jr. (Ed.), Combustion Chemistry, Springer-Verlag, New York, 1984.
37. W.S. Rees Jr. (Ed.), CVD of Nonmetals, VCH, Weinheim, 1996.
38. Kato A., Tamari N. J. Cryst. Growth. 29:1975;55.
39. Nakanishi N., Mori S., Kato E. J. Electrochem. Soc. 137:1990;323.
40. T.H. Osterheld, M.D. Allendorf, in: Chemical Vapor Deposition of Refractory Ceramics and Metals III, Materials Research Society, Boston, 1995, p. 27.
41. J. Warnatz, in: W.C. Gardiner (Ed.), Combustion Chemistry, Springer Verlag, New York, 1984, p. 197.
42. Hildenbrand D.L. High Temp. Mater. Sci. 35:1996;151.
43. Antler M., Laubengayer A.W. J. Am. Chem. Soc. 77:1955;5250.
44. Everhart J.B., Ault B.S. Inorg. Chem. 34:1995;4379.
45. Saeki Y., Matsuzaki R., Yajima A., Akiyama M. Bull. Chem. Soc. Jpn. 55:1982;3193.
46. L.V. Gurvich, I.V. Veyts, C.B. Alcock, Thermodynamic Properties of Individual Substances, CRC Press, Boca Raton, 1994.
47. Allendorf M.D., Melius C.F. J. Phys. Chem. 96:1992;428.
48. Chase M.W., Davies C.A., Downey J.R., Frurip D.J., McDonald R.A., Szverud A.N. J. Phys. Chem. Ref. Data. 1985:1985;14.