Použití výpočtů elektronové struktury ab initio pro predikci struktury superaustenitických ocelí

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Title in English Application of ab inito electronic structure calculations for prediction of structure of superaustenitic steels
Authors

VŘEŠŤÁL Jan KROUPA Aleš ŠOB Mojmír

Year of publication 2006
Type Article in Proceedings
Conference 6. Pracovní setkání fyzikálních chemiků a elektrochemiků
MU Faculty or unit

Faculty of Science

Citation
Field Thermodynamics
Keywords Thermodynamics; electronic structure; phase diagram; database
Description Thermodynamic description of sigma phase, based on the ab initio calculated difference of total energies of sigma phase and standard element reference phase, was successfully used for calculation of phase equilibria in superaustenitic steels.
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