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, 35 (4). 588-593. ISSN 0364-5916
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(Document in English)
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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 |
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| 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 (FRANCE) Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE) Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE) |
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| Statistics: | download |
| Deposited On: | 15 May 2012 16:31 |
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