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@proceedings{1229230,
author = {Pavlů, Jana and Vřešťál, Jan and Wdowik, Urszula D.},
booktitle = {4th Workshop on ab initio phonon calculations},
keywords = {Phase equilibria at low temperatures; phonons; ab initio calculations},
language = {eng},
title = {Thermodynamic modelling and phonon calculations},
year = {2014}
}
TY - CONF
ID - 1229230
AU - Pavlů, Jana - Vřešťál, Jan - Wdowik, Urszula D.
PY - 2014
TI - Thermodynamic modelling and phonon calculations
KW - Phase equilibria at low temperatures
KW - phonons
KW - ab initio calculations
N2 - 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.
ER -
PAVLŮ, Jana, Jan VŘEŠŤÁL a Urszula D. WDOWIK. Thermodynamic modelling and phonon calculations. In \textit{4th Workshop on ab initio phonon calculations}. 2014.
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