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Application of first-principles calculations in phase diagram calculations
- 1.0177605 - UFM-A 20013249 RIV CZ eng K - Konferenční příspěvek (tuzemská konf.)
Vřešťál, J. - Houserová, J. - Friák, Martin - Šob, Mojmír
Application of first-principles calculations in phase diagram calculations.
Proc. of the Seminar on Thermodynamics of Materials. Brno: Masaryk University, 2001 - (Vřešťál, J.), s. 61-65. ISBN 80-210-2702-9.
[Seminar on Thermodynamics of Materials. ÚFM AV ČR, Žižkova 22, Brno (CZ), 19.11.2001]
Grant CEP: GA MŠMT OC P3.10; GA MŠMT OC P3.90
Výzkumný záměr: CEZ:AV0Z2041904
Klíčová slova: phase diagram * ab initio * sigma phase
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Methods for applying first principles calculations results for construction of phase diagrams are discussed. Calculated quantities useful for phase diagram calculations (equilibrium volumes, energy of formation) are compared with experimentally measured ones. New model for complex intermetallic phase (Cr-Fe sigma-phase), presented recently, is compared with existing model of that phase in phase diagram calculation.
Trvalý link: http://hdl.handle.net/11104/0074524
Počet záznamů: 1