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

C. Zhang; J. Zhu; D. Morgan; Y. Yang; F. Zhang; W. S. Cao; Y. A. Chang

doi:10.1016/j.calphad.2008.12.009

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

C. Zhang, J. Zhu, D. Morgan, Y. Yang, F. Zhang, W. S. Cao, Y. A. Chang

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

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 Cr_xIr_1-x face-centered cubic (fcc) compounds (L 1₂ at x (Ir) = 0.25 and 0.75 and L 1₀ 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 1₂, L 1₀ 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.

Original language	English
Pages (from-to)	420-424
Number of pages	5
Journal	Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume	33
Issue number	2
DOIs	https://doi.org/10.1016/j.calphad.2008.12.009
State	Published - Jun 2009
Externally published	Yes

Funding

The authors would like to thank the financial support from the AFOSR Grant No. F49550-06-1-0229.

Funders	Funder number
Air Force Office of Scientific Research	F49550-06-1-0229

Keywords

Chromium-Iridium
Cluster/site approximation
First-principles calculation
Phase diagrams
Thermodynamics

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10.1016/j.calphad.2008.12.009

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title = "Thermodynamic modeling of the Cr-Ir binary system using the cluster/site approximation (CSA) coupling with first-principles energetic calculation",

abstract = "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 12 at x (Ir) = 0.25 and 0.75 and L 10 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 12, L 10 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.",

keywords = "Chromium-Iridium, Cluster/site approximation, First-principles calculation, Phase diagrams, Thermodynamics",

author = "C. Zhang and J. Zhu and D. Morgan and Y. Yang and F. Zhang and Cao, {W. S.} and Chang, {Y. A.}",

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AU - Zhang, C.

AU - Zhu, J.

AU - Morgan, D.

AU - Yang, Y.

AU - Zhang, F.

AU - Cao, W. S.

AU - Chang, Y. A.

PY - 2009/6

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N2 - 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 12 at x (Ir) = 0.25 and 0.75 and L 10 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 12, L 10 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.

AB - 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 12 at x (Ir) = 0.25 and 0.75 and L 10 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 12, L 10 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.

KW - Chromium-Iridium

KW - Cluster/site approximation

KW - First-principles calculation

KW - Phase diagrams

KW - Thermodynamics

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ER -

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

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