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First-principles calculations and thermodynamic modeling of the Ni–Mo system

2005; Elsevier BV; Volume: 397; Issue: 1-2 Linguagem: Inglês

10.1016/j.msea.2005.02.037

1873-4936

S.H. Zhou, Yi Wang, Chao Jiang, Jun Zhu, Long‐Qing Chen, Zi‐Kui Liu,

High Temperature Alloys and Creep

The phase equilibria and thermodynamic properties of the Ni–Mo system were analyzed by combining a first-principles approach and calculation of phase diagram (CALPHAD) technique. The first-principles calculation results indicate that Ni 2Mo and Ni8Mo are stable in addition to Ni3Mo and Ni4Mo, and-NiMo is not stable at 0 K, both in contradiction to the existing phase relationships in the Ni–Mo system. The enthalpies of the mixing of the bcc and fcc solid solution phases were also predicted by first-principles calculations using the special quasirandom structures. In the present work, the non-stoichiometric -NiMo and Ni3Mo phases were modeled using three- and two-sublattice models, respectively. The Ni2Mo, Ni4Mo and Ni8Mo phases were treated as stoichiometric compounds. Based on the first-principles data from the present work and experimental data in the literature, the Gibbs energy functions of individual phases were evaluated, and a new Ni–Mo phase diagram was presented. © 2005 Elsevier B.V. All rights reserved.