Abstract
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 Ni2Mo and Ni8Mo are stable in addition to Ni3Mo and Ni4Mo, and δ-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 δ-NiMo and Ni3Mo phases were modeled using three- and two-sublattice models, respectively. The Ni2Mo, Ni4 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.
Original language | English (US) |
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Pages (from-to) | 288-296 |
Number of pages | 9 |
Journal | Materials Science and Engineering: A |
Volume | 397 |
Issue number | 1-2 |
DOIs | |
State | Published - Apr 25 2005 |
All Science Journal Classification (ASJC) codes
- General Materials Science
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering