Abstract
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: Ni 3Si-β 1, -β 2, and -β 3, Ni 31Si 12-γ, Ni 2Si-δ, -θ, Ni 3Si 2-ɛ, NiSi-MnP and NiSi 2-α. In addition, some common structures are computed for information: L1 2, D0 3 and D0 22. The simulations reproduce with a high accuracy lattice parameters and formation energies of main experimental structures, except for β 2 and β 3. 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 NiSi 3 structures.
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