Hostname: page-component-586b7cd67f-2plfb Total loading time: 0 Render date: 2024-11-26T19:57:55.187Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular orbital calculations of chemical bonding states of solute elements in amorphous silicon nitride ceramics

Published online by Cambridge University Press:  31 January 2011

Katsuyuki Matsunaga ,
Yuji Iwamoto  and
Hideaki Matsubara
Katsuyuki Matsunaga
Affiliation:
Fine Ceramics Research Association, Synergy Ceramics Laboratory, 2–4-1 Mutsuno Atsuta-ku, Nagoya 456-8587, Japan
Yuji Iwamoto
Affiliation:
Fine Ceramics Research Association, Synergy Ceramics Laboratory, 2–4-1 Mutsuno Atsuta-ku, Nagoya 456-8587, Japan
Hideaki Matsubara
Affiliation:
Fine Ceramics Research Association, Synergy Ceramics Laboratory, 2–4-1 Mutsuno Atsuta-ku, Nagoya 456-8587, Japan
Get access

Abstract

We performed ab initio Hartree–Fock molecular orbital calculations of solute elements in amorphous silicon nitride (Si–N) ceramics. To investigate effects of solute elements, X, such as boron, carbon, aluminum, silicon, and phosphorus, on stabilization of the Si–N network, we used model clusters representing local atomic structures in the Si–N network, and the solute elements were substituted for nitrogen. Bonding characteristics around the solute elements were analyzed, and bond energies of Si–X were also calculated using model clusters. It was found that, among these solute elements in amorphous Si–N, the Si–C bond is able to make the Si–N network more stable due to its high covalency.

Type
Articles
Information
Journal of Materials Research , Volume 15 , Issue 2 , February 2000 , pp. 429 - 436
Copyright
Copyright © Materials Research Society 2000

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1.Riedel, R., Passing, G., Schönfelder, H., and Brook, R.J., Nature 355, 714 (1992).CrossRefGoogle Scholar
2.Bill, J. and Aldinger, F., Adv. Mater. 7, 775 (1995).CrossRefGoogle Scholar
3.Riedel, R. and Dressler, W., Ceram. Int. 22, 233 (1996).CrossRefGoogle Scholar
4.Funayama, O., Nakahara, H., Tezuka, A., Ishii, T., and Isoda, T., J. Mater. Sci. 29, 2238 (1994).CrossRefGoogle Scholar
5.Seher, M., Bill, J., Riedel, R., and Aldinger, F., Key Eng. Mater. 89–91, 101 (1994).Google Scholar
6.Seitz, J., Bill, J., Egger, N., and Aldinger, F., J. Eur. Ceram. Soc. 16, 885 (1996).CrossRefGoogle Scholar
7.Monthioux, M. and Delverdier, O., J. Eur. Ceram. Soc. 16, 721 (1996).CrossRefGoogle Scholar
8.Dixmier, J., Bellissent, R., Bahloul, D., and Goursat, P., J. Eur. Ceram. Soc. 13, 293 (1994).CrossRefGoogle Scholar
9.Yokokawa, Y., Nanba, T., Yasui, I., Kaya, H., Maeshima, T., and Isoda, T., J. Am. Ceram. Soc. 74, 654 (1991).Google Scholar
10.Murakami, M. and Sakka, S., J. Non-Cryst. Solids 101, 271 (1988).CrossRefGoogle Scholar
11.Uchino, T., Tokuda, Y., and Yoko, T., Phys. Rev. B 58, 5322 (1998).CrossRefGoogle Scholar
12.Uchino, T. and Yoko, T., J. Chem. Phys. 108, 8130 (1998).CrossRefGoogle Scholar
13.Yundurain, F. and Ordejon, P., Philos. Mag. B 70, 535 (1994).CrossRefGoogle Scholar
14.Ordejon, P. and Yundurain, F., J. Non-Cryst. Solids 137, 891 (1991).CrossRefGoogle Scholar
15.Domashevskaya, E.P., Timoshenko, Y.K., Terekhov, V.A., Desyatirikova, E.N., Bulycheva, E.Y., and Seleznev, V.N., J. Non-Cryst. Solids 114, 495 (1989).CrossRefGoogle Scholar
16.Tanaka, I., Niihara, K., Nasu, S., and Adachi, H., J. Am. Ceram. Soc. 76, 2833 (1993).CrossRefGoogle Scholar
17.Roothan, C.C.J, Rev. Mod. Phys. 23, 69 (1951).CrossRefGoogle Scholar
18.Foresman, J.B. and Frisch, A., Exploring Chemistry with Electronic Structure Methods, 2nd ed. (Gaussian Inc., Pittsburgh, PA, 1996).Google Scholar
19.Aiyama, T., Fukunaga, T., Niihara, K., Hirai, T., and Suzuki, K., J. Non-Cryst. Solids 33, 131 (1979).CrossRefGoogle Scholar
20.Misawa, M., Fukunaga, T., Niihara, K., Hirai, T., and Suzuki, K., J. Non-Cryst. Solids 34, 312 (1979).CrossRefGoogle Scholar
21.Umesaki, N., Hirosaki, N., and Hirao, K., J. Non-Cryst. Solids 150, 120 (1992).CrossRefGoogle Scholar
22.de Brito Mota, F., Justo, J.F., and Fazzio, A., Phys. Rev. B 58, 8323 (1998).CrossRefGoogle Scholar
23.Pearson, W.B., The Crystal Chemistry and Physics of Metals and Alloys (Wiley-Interscience, New York, 1972).Google Scholar
24.Reyes-Serrato, A., Galvan, D.H., and Garzon, I.L., Phys. Rev. B 52, 6293 (1995).CrossRefGoogle Scholar
25.Pauling, L., Nature of the Chemical Bond (Cornell Univ. Press, Ithaca, NY, 1945).Google Scholar
26.JANAF Thermochemical Tables, 3rd ed., J. Phys. Chem. Ref. Data, Suppl. 1, 14 (1985).Google Scholar