Application of first-principles calculations in phase diagram calculations

0177605 - UFM-A 20013249 RIV CZ eng K - Conference Paper (Czech conference)
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]
R&D Projects: GA MŠMT OC P3.10; GA MŠMT OC P3.90
Institutional research plan: CEZ:AV0Z2041904
Keywords : phase diagram * ab initio * sigma phase
Subject RIV: CF - Physical ; Theoretical Chemistry

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.
Permanent Link: http://hdl.handle.net/11104/0074524