کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
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1617601 | 1005691 | 2011 | 6 صفحه PDF | دانلود رایگان |
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.
Research highlights▶ Ni–Si alloys used as metallic contacts in CMOS. ▶ First principles study of structural and formation energies of main nickel-silicides ordered alloys. ▶ Good agreement between DFT simulations and experimental data.
Journal: Journal of Alloys and Compounds - Volume 509, Issue 6, 10 February 2011, Pages 2639–2644