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Thermodynamic modeling of the Cr–Ir binary system using the cluster/site approximation (CSA) coupling with first-principles energetic calculation AITranslate

C. Zhang; J. Zhu; D. Morgan; Y. Yang; F. Zhang; W.S. Cao; Y.A. Chang;
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Publisher: Elsevier
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Abstract AITranslate

A thermodynamic description of Cr–Ir was developed in this study by combining first-principles calculation with the Calphad approach. The zero-kelvin enthalpies of formation of Cr3Ir ( A 15 ), ε (hcp), and ordered CrxIr1−x face-centered cubic (fcc) compounds ( L 1 2 at x ( Ir ) = 0.25 and 0.75 and L 1 0 at x ( Ir ) = 0.5 ) were obtained from first-principles calculation. They were used as initial values for optimizing the Gibbs energies of the corresponding phases in the Cr–Ir system. The cluster/site approximation (CSA) model was employed to describe the fcc family phases of three different states: the ordered L 1 2 , L 1 0 and disordered A 1 . The phase boundaries and thermodynamic properties calculated from the current thermodynamic description are in good agreement with the experimental data available in the literature as well as the first-principles calculation in the current study.

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DOI：https://doi.org/10.1016/j.calphad.2008.12.009

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Citation Information:

A thermodynamic description of Cr–Ir was developed in this study by combining first-principles calculation with the Calphad approach. The zero-kelvin enthalpies of formation of Cr3Ir ( A 15 ), ε (hcp), and ordered CrxIr1−x face-centered cubic (fcc) compounds ( L 1 2 at x ( Ir ) = 0.25 and 0.75 and L 1 0 at x ( Ir ) = 0.5 ) were obtained from first-principles calculation. They were used as initial values for optimizing the Gibbs energies of the corresponding phases in the Cr–Ir system. The cluster/site approximation (CSA) model was employed to describe the fcc family phases of three different states: the ordered L 1 2 , L 1 0 and disordered A 1 . The phase boundaries and thermodynamic properties calculated from the current thermodynamic description are in good agreement with the experimental data available in the literature as well as the first-principles calculation in the current study.

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GB/T 7714-2015 [1] C. Zhang, J. Zhu, D. Morgan, et al. Calphad, 2009(33). DOI:10.1016/j.calphad.2008.12.009.
MLA [1] C. Zhang, et al., Calphad, no. 33, 2009, https://doi.org/10.1016/j.calphad.2008.12.009.
APA [1] C. Zhang, J. Zhu, D. Morgan, Y. Yang, F. Zhang, W.S. Cao, & Y.A. Chang. (2009). Calphad(33). https://doi.org/10.1016/j.calphad.2008.12.009
IEEE [1] C. Zhang, J. Zhu, D. Morgan, Y. Yang, F. Zhang, W.S. Cao, and Y.A. Chang, Calphad, no. 33, 2009, doi: 10.1016/j.calphad.2008.12.009.