Publication details
Thermodynamic modelling and phonon calculations
| Authors | |
|---|---|
| Year of publication | 2014 |
| Type | Conference abstract |
| MU Faculty or unit | |
| Citation | |
| Description | Ab initio methods can provide information on formation energies of both intermetallic phases and hypothetical structures of pure elements. To compare these theoretical data calculated at 0 K with experiments performed at higher temperatures, the extension of SGTE Gibbs energy expression is used. The method is based on the Einstein formula for the temperature dependence of heat capacity depending on Debye temperature, which can be determined from calculations. Further important contribution of phonon spectra is prediction of mechanical stability of hypothetical phases which has to be included in thermodynamic modelling. |
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