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

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 X7Y 6-D85 (μ) binary phases, and the X8Y 4Z18-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.
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Calphad, Elsevier, 2011, 35 (4), pp.588-593. 〈10.1016/j.calphad.2011.09.004〉
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Soumis le : vendredi 25 mai 2012 - 15:32:33
Dernière modification le : mardi 11 septembre 2018 - 15:18:20

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Damien Connetable, Muriel Mathon, Jacques Lacaze. First principle energies of binary and ternary phases of the Fe-Nb-Ni-Cr system. Calphad, Elsevier, 2011, 35 (4), pp.588-593. 〈10.1016/j.calphad.2011.09.004〉. 〈hal-00701527〉

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