ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Thermodynamic modeling using small data

Date: 24.10.2016
Place: Materials Science and Technology: Technical Meeting 2016, Salt Lake City, USA

Suzana Fries

Some materials can find their thermodynamics properties modeled by CALPHAD databases which were constructed before the relevance of these materials had been pointed out. The multi-principal element alloys [1] is an example. Hard materials heat capacities, which were modeled with scarce information, using educated guesses, are confirmed by density functional theory calculation [2]. The tendency presently is different as the information for thermodynamic properties is abundant, coming from theoretical high throughput approaches. From that, models for thermodynamic properties can easily be obtained. There is, however, not a guaranty for the quality of the modeling. A careful analysis of the data must be done what can be as demanding as to model using scarce data. Not always the use of theoretical information leads to trustful predictions. Suggestions to improve this kind of modeling are listed

[1]F. Zhang et al., CALPHAD 45 2014 1-10

[2]A. F. Guillermet, JALCOM 217 1995 69-89

Supporting information:

Fries_Thermodynamic Modeling using Small Data.pdf
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