Finite temperature ab initio calculated thermodynamic properties of orthorhombic Cr3C2

Due to severe discrepancies between reported Gibbs energies of formation we calculate the thermodynamic properties of orthorhombic Cr3C2ab initio in an attempt to resolve the experimental scatter. All relevant excitation mechanisms are considered, including the T=0K formation energy, electronic entr...

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Bibliographic Details
Published in:Calphad 2016-06, Vol.53, p.72-77
Main Authors: Kaplan, Bartek, Korbmacher, Dominique, Blomqvist, Andreas, Grabowski, Blazej
Format: Article
Language:English
Subjects:
Ab initio
Cr3C2
Finite temperature
Stability
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Summary:Due to severe discrepancies between reported Gibbs energies of formation we calculate the thermodynamic properties of orthorhombic Cr3C2ab initio in an attempt to resolve the experimental scatter. All relevant excitation mechanisms are considered, including the T=0K formation energy, electronic entropy and quasi-harmonic and anharmonic vibrations. We find that derivative quantities of the free energy, such as isobaric heat capacity and relative thermal expansion are well described by this approach, serving as a benchmark for the calculations. Comparison shows that the final ab initio Gibbs energy has a less steep temperature dependence than what has previously been obtained by assessment.
ISSN:0364-5916
1873-2984
1873-2984
DOI:10.1016/j.calphad.2016.03.006