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First principle energies of binary and ternary phases of the Fe–Nb–Ni–Cr system

Connétable, Damien and Mathon, Muriel and Lacaze, Jacques First principle energies of binary and ternary phases of the Fe–Nb–Ni–Cr system. (2011) Calphad, vol. 35 (n° 4). pp. 588-593. ISSN 0364-5916

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Official URL: http://dx.doi.org/10.1016/j.calphad.2011.09.004

Abstract

We present first principles enthalpies of formation and lattice parameters of iron, nickel, chromium and niobium alloys. Some of these results have been partially used in a recent assessment of the Fe–Ni–Cr–Nb quaternary phase diagram. Emphasis has been put on the fcc (A1) and bcc (A2) unary structures, the X3Y-D022, -L12, -D03, -D0a, X2Y-C14(MgZn2), -C15(MgCu2) and -C36 (MgNi2) Laves and X7Y6-D85 (μ) binary phases, and the X8Y4Z18-D8b (σ) ternary phase. We employed the state of the art to compute their properties by means of the DFT (PBE functional and PAW pseudo potentials). A comparison with experimental and theoretical data is also provided.

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 Calphad website: http://www.sciencedirect.com/science/article/pii/S0364591611000940
Audience (journal):International peer-reviewed journal
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Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
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Deposited By: Denis Faragou

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