TY - JOUR
T1 - First-principles calculations and thermodynamic modeling of the Ni-Mo system
AU - Zhou, S. H.
AU - Wang, Y.
AU - Jiang, C.
AU - Zhu, J. Z.
AU - Chen, L. Q.
AU - Liu, Z. K.
N1 - Funding Information:
This work is supported financially by The Ultra Efficient Engine Technology Program at NASA Glenn Research Center under grant NCC3-920 and the National Science Foundation through the CAREER Award DMR-9983532 and the Information Technology Research Grant DMR-0205232. The Thermo-Calc program is licensed from The Foundation for Computational Thermodynamics and used for all calculations.
PY - 2005/4/25
Y1 - 2005/4/25
N2 - 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.
AB - 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.
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U2 - 10.1016/j.msea.2005.02.037
DO - 10.1016/j.msea.2005.02.037
M3 - Article
AN - SCOPUS:17644395270
SN - 0921-5093
VL - 397
SP - 288
EP - 296
JO - Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing
JF - Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing
IS - 1-2
ER -