First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems
J. Min. Metall. Sect. B-Metall., 56 (1) (2020) 109-118. DOI:10.2298/JMMB190211001H
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Abstract
This study presents the thermodynamic modeling of the Ir-Mo and Ir-W systems by means of the CALPHAD (CALculation of PHAse Diagrams) approach supported with the first-principles calculations. A critical evaluation of the phase equilibria and the thermodynamic property data in literature was conducted for both systems. Due to the lack of experimental data, the first-principles calculations were applied to obtain the enthalpies of the solid and intermetallic phases. The thermodynamic parameters were assessed using the PARROT module of Thermo-Calc. A set of self-consistent parameters for the Ir-Mo and Ir-W systems was obtained after the optimization. Satisfactory agreement between the calculated results and the experimental data, including phase equilibria and thermodynamic properties was achieved.
Keywords: CALPHAD; Ir-Mo; Ir-W; Phase diagram; First-principles
Correspondence Address:
B. Wu, a Multiscale Computational Materials Facility, College of Materials Science and
Engineering, Fuzhou University, Fuzhou, P. R. China
email: wubo@fzu.edu.cn,
F. Li, c School of Materials Science and Engineering,
Shanghai Jiao Tong University, Shanghai, P. R. China,
email: lifei74@sjtu.edu.cn
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