Prediction of heat capacity for crystalline substances
Source abstract
Abstract
Abstract An algorithm is derived that estimates the trend of heat capacity with temperature based on zero-Kelvin properties ( V 0 , B 0 ) , 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 τ 4 (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 c p and volume data.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Intermetallics and Advanced Alloy Properties · Thermodynamic and Structural Properties of Metals and Alloys · nanoparticles nucleation surface interactions
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (100+)
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