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Finite temperature ab initio calculated thermodynamic properties of orthorhombic Cr3C2
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Sandvik Coromant R and D, Sweden.
2016 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 53, 72-77 p.Article in journal (Refereed) PublishedText
Abstract [en]

Due to severe discrepancies between reported Gibbs energies of formation we calculate the thermodynamic properties of orthorhombic Cr3C2 ab initio in an attempt to resolve the experimental scatter. All relevant excitation mechanisms are considered, including the T=0 K 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.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 53, 72-77 p.
Keyword [en]
Ab initio, Cr3C2, Finite temperature, Stability
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-186954DOI: 10.1016/j.calphad.2016.03.006ISI: 000377315100009ScopusID: 2-s2.0-84962045000OAI: diva2:929466

Funding Details: 621-2011-3569, European Research Council

QC 20160518

Available from: 2016-05-18 Created: 2016-05-16 Last updated: 2016-07-05Bibliographically approved

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