Thermodynamic modeling of the ZrO system

• Published in: Calphad 2002-03, Vol.26 (1), p.95-118
• Main Authors: Arroyave, Raymundo, Kaufman, Larry, Eagar, Thomas W.
• Format: Article
• Language: English
• Subjects: Chemical thermodynamics; Chemistry; Cross-disciplinary physics: materials science; rheology; Elements, mineral and organic compounds; Exact sciences and technology; General and physical chemistry; Materials science; Phase diagrams and microstructures developed by solidification and solid-solid phase transformations; Phase diagrams of other materials; Physics; Thermodynamic properties
• ISSN: 0364-5916; 1873-2984
• DOI: 10.1016/S0364-5916(02)00027-5

In this study, the complete zirconium-oxygen system has been critically assessed at 1 at. from 300° C to liquidus temperatures. Thermochemical measurements and phase diagram data were used to model the Gibbs free energies of seven phases. Additionally, the ordered interstitial HCP-based solutions were included and considered as simple line compounds. By using the PARROT module in Thermo-Calc, it was possible to optimize the parameters of the models used to describe the Gibbs free energies of the HCP, BCC, Liquid, γ ZrO 2− x ,β ZrO 2− x and α ZrO 2− x phases. The Gas phase was considered to behave ideally. Although phase diagrams including the stoichiometric zirconia phases have been assessed, this is the first time, to the best of our knowledge that a complete assessment of this system is published.