A Method to Investigate Stability of Silicon Coating on Diamond Substrate by First Principle Calculation


Article Preview

Diamond with inorganic coating such as silicon coatings was used to promote applications. Different kinds of silicon structures were found in the coatings. In this paper, first principle calculation was used to study the stability of cubic silicon and hexagonal silicon coatings deposited on diamond substrate. The simulation data suggest that the single layer hexagonal silicon coating form easily under low temperature due to the low lattice mismatching and thermodynamic temperature. However, the stronger bonding of Si-C bonds between substrate and coating direct the formation of cubic silicon coatings, as well as Si-Si bonds inner coatings, in agreement with experiments.



Solid State Phenomena (Volume 175)

Edited by:

Xipeng Xu




D. X. Li et al., "A Method to Investigate Stability of Silicon Coating on Diamond Substrate by First Principle Calculation", Solid State Phenomena, Vol. 175, pp. 13-16, 2011

Online since:

June 2011




[1] T. Gao, W. Peng, C.Y. Yao: Diamond &Abrasives Engineering, Vol. 141, (2004), p.6.

[2] F. Cataldo, A.P. Koscheev: Fullerenes, Nanotubes and Carbon Nanostructures, Vol. 11 (2003) p.201.

[3] N.S. Xu, J. Chen, S.Z. Deng: Diamond and Related Materials, Vol. 11 (2002), p.249.

[4] J. Lu, Y.H. Wang, J.B. Zang: Superhard Material Engineering, Vol 119 (2007), p.1.

[5] Y.H. Wang, Diamond &Abrasives Engineering, Vol 169, (2009), p.5.

[6] B. Xiang, Z.G. Xie. Y.H. He, Y.H. Huang: The Chinese Journal of Nonferrous Metals, Vol. 17 (2007) p.1511.

[7] J. Lu, Y.H. Wang, J.B. Zang, Y.N. Li: Applied Surface Science, Vol. 253 (2007), p.3485.

[8] J.B. Zang, J. Lu, X.H. Qi, Y.H. Wang: Diamond & Related Materials, Vol. 15 (2006), p.1434.

[9] J.Z. Hu, L.D. Merke, C.S. Menoni, I.L. Spain: Physical Review B, Vol 34 (1986), p.4679.

[10] M.E. Straumanis E.Z. Aka: Journal of the American Chemical Society, Vol. 73 (1951), p.5643.

[11] W.L. Bond, W. Kaiser: Journal of Physics and Chemistry of Solids, Vol. 16 (1960), p.44.

[12] H. Olijnyk, S.K. Sikka, W.B. Holzapfel: Physics Letters A, Vol. 103 (1984), p.137.