Finite temperature ab initio calculated thermodynamic properties of orthorhombic Cr3C2
| Autor: | Andreas Blomqvist, Dominique Korbmacher, Bartek Kaplan, Blazej Grabowski |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Chemistry
General Chemical Engineering Anharmonicity Ab initio Thermodynamics 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology 7. Clean energy 01 natural sciences Heat capacity Thermal expansion Computer Science Applications Gibbs free energy symbols.namesake 0103 physical sciences symbols Isobaric process Orthorhombic crystal system 010306 general physics 0210 nano-technology Electronic entropy |
| Zdroj: | Calphad. 53:72-77 |
| ISSN: | 0364-5916 |
| DOI: | 10.1016/j.calphad.2016.03.006 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect