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

S. H. Zhou, Y. Wang, C. Jiang, J. Z. Zhu, L. Q. Chen, Z. K. Liu

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71 Scopus citations


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 languageEnglish (US)
Pages (from-to)288-296
Number of pages9
JournalMaterials Science and Engineering: A
Issue number1-2
StatePublished - Apr 25 2005

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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