Abstract
In this study, a thermodynamic description of the Ni-Al-Ru system was obtained in terms of experimental phase equilibrium data as well as first-principles-calculated energetics. The calculated isotherms and liquidus projection using this description are in accord with the experimental data obtained in the present study as well as those previously reported in the literature, and the model-calculated enthalpies of formation agree with subsequent first-principles-calculated values. During the thermodynamic modeling of the Ni-Al-Ru system, we encountered great challenges initially to account for one of the experimentally determined isotherms reported in the literature. To reconcile these discrepancies, additional experiments were carried out and the results obtained supported the phase equilibrium data reported in the literature. The model-calculated enthalpies agree with subsequent first-principles-calculated values. The approach adopted in this study using phase equilibrium data of Ni-Al-Ru and the descriptions of Ni-Al and Ni-Ru to identify errors in the enthalpy of AlRu could be a general tool that could be used for other systems.
| Original language | English |
|---|---|
| Pages (from-to) | 202-212 |
| Number of pages | 11 |
| Journal | Acta Materialia |
| Volume | 57 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 2009 |
| Externally published | Yes |
Funding
We wish to acknowledge the financial support of this work from the AFSOR Grant Nos. F49620-03-1-0083 and FA9550-06-1-0229, as well as the Wisconsin Distinguished Professorship.
Keywords
- CALPHAD
- Cluster/site approximation
- First-principles electron theory
- Nickel alloys
- Thermodynamics