Hostname: page-component-78c5997874-xbtfd Total loading time: 0 Render date: 2024-11-17T19:13:36.819Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab Initio Calculations for Grain Boundaries in Covalent Ceramics

Published online by Cambridge University Press:  10 February 2011

Masanori Kohyama
Masanori Kohyama*
Affiliation:
Department of Material Physics, Osaka National Research Institute, AIST, 1–8–31, Midori-gaoka, Ikeda, Osaka 563, Japan, [email protected]
Get access

Abstract

Ab initio calculations of grain boundaries in SiC have been performed for the first time by using the first-principles molecular dynamics (FPMD) method. Four-fold coordinated models of polar and non-polar interfaces of the {122}Σ = 9 boundary in SiC have been examined. Interfacial C-C and Si-Si wrong bonds have bond lengths and bond charges similar to those in bulk diamond and Si. The C-C bonds generate greatly localized states at the valence-band edges, which have features similar to the bulk band-edge states of diamond. The wrong bonds have significant effects on the properties of grain boundaries in SiC.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 458: Symposium W – Interfacial Engineering for Optimized Properties , 1996 , 33
Copyright
Copyright © Materials Research Society 1997

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] DiVincenzo, D. P. et al, Phys. Rev. Lett. 56, 1925 (1986).Google Scholar
[2] Paxton, A.T. and Sutton, A.P., Acta Metall. 37, 1693 (1989).Google Scholar
[3] Tarnów, E. et al, Phys. Rev B42, 3644 (1990);Google Scholar
Arias, T.A. and Joannopoulos, J.D., et al, Phys. Rev 49, 4525 (1994).Google Scholar
[4] Kohyama, M. and Yamamoto, R., Phys. Rev. B49, 17102 (1994);Google Scholar
Kohyama, M. and Yamamoto, R., Phys. Rev. 50, 8502 (1994).Google Scholar
[5] Kohyama, M. et al, J. Phys. Condens. Matter 2, 7809 (1990);Google Scholar
Kohyama, M. et al, J. Phys. Condens. Matter 3 7555 (1991).Google Scholar
[6] Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964);Google Scholar
Kohn, W. and Sham, L.J., Phys. Rev. 140, A1133 (1965).Google Scholar
[7] Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
[8] Teter, M.P., Payne, M.C. and Allan, D.C., Phys. Rev. B40, 12255 (1989);Google Scholar
Payne, M.C. et al, Rev. Mod. Phys. 64, 1045 (1992).Google Scholar
[9] King-Smith, R.D. and Vanderbilt, D., Phys. Rev. B49, 5828 (1994).Google Scholar
[10] Bylander, D.M., Kleinman, L. and Lee, S., Phys. Rev. B42, 1394 (1990).Google Scholar
[11] Pickett, W. E., Comput. Phys. Rep. 9, 115 (1989).Google Scholar
[12] Kohyama, M., Modelling Simul. Mater. Sci. Eng. 4, 397 (1996).Google Scholar
[13] Hiraga, K., Sci. Rep. Res. Inst. Tohoku Univ. A32, 1 (1984).Google Scholar
[14] Chetty, N. and Martin, R. M., Phys. Rev. B44, 5568 (1991).Google Scholar
[15] Bachelet, G.B. et al, Phys. Rev. B24, 4745 (1981).Google Scholar
[16] Perdew, J.P. and Zunger, A., Phys. Rev. B23, 5048 (1981).Google Scholar