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MM: Fachverband Metall- und Materialphysik

MM 15: Computational Materials Modelling IV

MM 15.5: Talk

Tuesday, March 15, 2011, 12:00–12:15, IFW B

Phase Diagrams from ab-initio calculations: Re-W and Fe-B — •Thomas Hammerschmidt, Arthur Bialon, Mauro Palumbo, Suzana G. Fries, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum, Germany

The CALPHAD (CALculation of PHAse Diagrams) method relies on Gibbs energy databases and is of limited predictive power in cases where only limited experimental data is available for constructing the Gibbs energy databases. This is problematic for, e.g., the calculation of the phase transformation kinetics within phase field simulations that not only require the thermodynamic equilibrium data but also information on metastable phases. Such information is difficult to obtain directly from experiment but ab-initio calculations may supplement experimental databases as they comprise metastable phases and arbitrary chemical compositions. We present simulations for two prototypical systems: Re-W and Fe-B. For both systems we calculate the heat of formation for an extensive set of structures using ab-initio calculations and employ the total energies in CALPHAD in order to determine the corresponding phase diagrams. We account for the configurational entropy within the Bragg-Williams approximation and neglect the phenomenological excess-term that is commonly used in CALPHAD as well as the contribution of phonons and electronic excitations to the free energy. According to our calculations the complex intermetallic phases in Re-W are stabilized by the configurational entropy. For Fe-B, we calculate metastable and stable phase diagrams including recently predicted new stable phases.