ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Temperature dependence of thermodynamic quantities calculated from first-principles

Date: 22.06.2011
Place: COST MP0602 HISOLD, final meeting, Brno, Czech Republic

Suzana Fries
Mauro Palumbo
Alain Pasturel, SIMAP, Saint-Martin d’Hères, France

The importance of first-principles calculations in thermodynamic modeling is an incontestable fact. Enthalpies of formation for stable and meta-stable phases obtained by quantum-mechanics via the Density Functional Theory, DFT, are largely used in CALPHAD type of model complementing experiments and /or providing model parameters which are many times not accessible experimentally [1,2][3]. These calculations are usually done at zero K. Thermodynamic functions like heat capacity, thermal expansion, which depends on temperature are however not so frequently reported, although they could also be obtained by DFT.
In this presentation we review the finite temperature methods including vibrations and electronic excitations illustrating the achievements with literature information relevant to lead-free solders materials [4].

[1] P. E. A. Turchi et al., CALPHAD, 31(1) (2007) 4.
[2] A. Pasturel and N. Jakse, Comptes Rendus, 11 (2010) 207.
[3] M. Asta and G. Ghosh, J. Mat. Res. 20 (2005) 3102
[4] D. Zhao et al., CALPHAD, 35 (3) (2011) 284.

Acknowledgemets: SGF and MP acknowledge the funding from ThyssenKrupp AG, Salzgitter Mannesmann Forschung GmbH, Robert Bosch GmbH, Bayer Materials Science AG, Bayer Technology Services GmbH, Benteler Stahl/Rohr AG, the state of North Rhine-Westphalia and the European Comission

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