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First-principles-based calculations of Al-base phase diagrams
- Date: 28.07.2014
- Place: 5th Sino-German Symposium, Bochum, Germany
First-principles-based calculations of the enthalpy of formation have become a standard method in materials science. CALPHAD modelling of phase diagrams and thermodynamic properties can benefit in many ways from using DFT results, as shown for example in some recent works1-4.
In this work we report temperature-dependent stable and metastable Al-base phase diagrams without fitting parameters, calculated using DFT calculations at 0 K and Bragg-Williams approximation. We discuss features of experimental phase diagrams which are captured in our approach but also potential pitfalls. We also discuss benefits for thermodynamic modelling of metastable phases.
1. M. Palumbo, T. Abe, C. Kocer, H. Murakami, H. Onodera, CALPHAD, 34 (2010) 494
2. M. Palumbo, L. Battezzati, A. Pasturel, S. Gottlieb-Schönmeyer, W. Assmus, CALPHAD 33 (2009) 511-516
3. G. Cacciamani, A. Dinsdale, M. Palumbo, A. Pasturel, Intermetallics 18, 6 (2010) 1148
4. M. Palumbo, S. G. Fries, T. Hammerschmidt, T. Abe, J.-C. Crivello, A. Breidi, J-.M. Joubert, R. Drautz, Computational Materials Science, 81 (2014) 433