Prediction of heat capacity for crystalline substances

An algorithm is derived that estimates the trend of heat capacity with temperature based on zero-Kelvin properties (V0,B0), the Debye temperature and the thermal expansion coefficient at the Debye temperature. The algorithm predicts not only the trend of heat capacity but also the temperature trend...

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Bibliographic Details
Published in:Calphad 2019-06, Vol.65, p.177-193
Main Authors: Zienert, Tilo, Fabrichnaya, Olga
Format: Article
Language:English
Subjects:
Algorithms
Bulk modulus
Heat
Heat capacity
Intermetallic phases
Mathematical analysis
Melting points
Prediction
Predictions
Properties (attributes)
Specific heat
Thermal expansion
Thermophysical properties
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Summary:An algorithm is derived that estimates the trend of heat capacity with temperature based on zero-Kelvin properties (V0,B0), the Debye temperature and the thermal expansion coefficient at the Debye temperature. The algorithm predicts not only the trend of heat capacity but also the temperature trend of the volume and the bulk modulus, which can be also included in new thermodynamic databases. Calculations of thermophysical properties take less then two minutes on a standard desktop CPU for a temperature range between 0 K and 2000 K. The algorithm is used to assess thermophysical properties of the intermetallic phases η (Fe2Al5), ϵ (Fe5Al8) and τ4 (FeAl3Si2) in comparison to calculated DFT results and experimental data. A method is shown how the melting point of a substance can be predicted using our algorithm in combination with low temperature cp and volume data. •Development of an algorithm for prediction of a physically reliable heat capacity.•Calculates temperature trends for cp, thermal expansion, volume and bulk modulus.•can be used to assess thermal physical properties for thermodynamic description.
ISSN:0364-5916
1873-2984
DOI:10.1016/j.calphad.2019.01.017