Abstract:
Ab initio calculation was performed to investigate the nature of Si-Al bonding in Al based alloys. Total electronic energy Etot for different configurations of the model cluster Si2Al6 was calculated. When the model cluster consists of two perfect tetrahedrons there is a strong influence of the Si-Si distance on the Si-Al adiabatic potential. The equilibrium distance between Si and Al atoms increases with the length of Si-Si bond increasing. It was concluded that description of Si clusters in Al matrix demands an account of the angle depending part of Si-Al interaction.
Description:
[1] Douin J., Dahmen U. and Westmaccot K.H. (1991) Phil. Mag. 63 , No. 4, 867
[2] Dorfman S. and Fuks D. (1996) Composite Interfaces 3, No.5/6, 431
[3] Kiv A.E., Maximova T.I., Solovyov V.N. (2000) Comp.Modelling & New Technologies 4, No. 2,
44
[4] Pickett W.E. (1989) Comput. Phys. Rep. 9, 115
[5] Payne M.C., Teter M.P., Allan D.C., Arias T.A., Joannopoulos J.D. (1992) Rev. Mod. Phys. 64,
1045
[6] Bockstedte M., Kley A, Neugebauer J., Scheffler M. (1997) Comput. Phys. Commun. 107, 187. [7] Cresse G., Furthmuller J. (1996). Phys. Rev. B 54, 11169,
[8] Von Barth U., Gelatt C.D. (1980) Phys. Rev. B 21, 2222
[9] Cohen M.L. and V. Heine V., (1970) In: Solid State Physics, Ed. By H. Ehrenreich, F. Zeitz and
D. Turnbull. Academic Press, N.Y.
[10] Kratzer P., Morgan C.G., Penev E., Rosa A.L., Schindlmayr A., Wang L.G., Zywietz T. (1999)
FHI98MD. Computer code for density-functional theory calculations for poly-atomic systems.
(program version 1.03, August 1999)
[11] Kittel Ch. (1975) Introduction to Solid State Physics. John Wiley and Sons Publ. Inc.
[12] Murray J. L., McAlister A. J. (1984) Bull. Alloy Phase Diagrams 5, 74
[13] von Lutz Z. (1973) Quantenchemie. Veb Deutscher Verlag. Berlin
[14] Zou J. (1995) Phys. Rev. B 51, 2115.
