ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


New generation CALPHAD databases: Accurate approximation of the Debye model based on segmented regression and linear combination of Einstein functions

Date: 03.04.2017
Time: 17:00
Place: Sino-German Bilateral Symposium on Characterization and Simulation of Microstructure Evolution, Changsha, China

Irina Roslyakova, BASF SE, Ludwigshafen, Germany
Setareh Zomorodpoosh
Richard Otis, Engineering and Science Directorate, California Institute of Technology, Pasadena, CA, USA
Lijun Zhang, State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China
Ingo Steinbach

An accurate non-integral approximation of the Debye model for the heat capacity based on a segmentation in temperature and the linear combination of the Einstein functions is proposed. The approximation method delivers an accurate description of the Debye function and has been validated from mathematical and physical point of view. The method has been applied to the experimentally determined heat capacities of pure Al, Cr, Fe, Ge, Ir, Mo, Nb, Ta, W and Ni. The proposed non-integral solution is accurate for the entire temperature range and can easily be integrated into thermodynamic databases.

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