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First-principles study of nickel-silicides ordered phases

Connétable, Damien and Thomas, Olivier First-principles study of nickel-silicides ordered phases. (2011) Journal of Alloys and Compounds, 509 (6). 2639-2644. ISSN 0925-8388

(Document in English)

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Official URL: http://dx.doi.org/10.1016/j.jallcom.2010.10.118


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.

Item Type:Article
Additional Information:Thanks to Elsevier editor. The definitive version is available at http://www.sciencedirect.com The original PDF of the article can be found at Journal of Alloys and Compounds website: http://www.sciencedirect.com/science/article/pii/S0925838810026472
HAL Id:hal-00842567
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > Université Paul Cézanne - Aix-Marseille III (FRANCE)
Laboratory name:
Deposited On:15 May 2012 16:39

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