First-principles study of nickel-silicides ordered phases

Damien Connétable (1) , Olivier Thomas (2)

1 CIRIMAT - Centre interuniversitaire de recherche et d'ingenierie des matériaux
2 IM2NP - Institut des Matériaux, de Microélectronique et des Nanosciences de Provence

We present a study of nickel-silicides ordered alloys by means of first-principles calculations. Emphasis was put on the phases (low and high temperatures) identified in the binary phase diagram, namely: Ni3Si-β1, -β2, and -β3, Ni31Si12-γ, Ni2Si-δ, -θ, Ni3Si2-ɛ, NiSi-MnP and NiSi2-α. In addition, some common structures are computed for information: L12, D03 and D022. The simulations reproduce with a high accuracy lattice parameters and formation energies of main experimental structures, except for β2 and β3. Our results clarify the crystallographic nature of the γ structure, and the comparison of experimental Raman spectra and vibrational calculations will help experimentalists to identify without ambiguity NiSi3 structures.

Mots clés: Nickel; Silicon; Phase diagram; Ordered alloys; DFT

Domaines: Matériaux

Damien Connétable, Olivier Thomas. First-principles study of nickel-silicides ordered phases. Journal of Alloys and Compounds, 2011, vol. 509, pp. 2639-2644. ⟨10.1016/j.jallcom.2010.10.118⟩. ⟨hal-00842567⟩