Original title: Application of first-principles calculations in phase diagram calculations
Authors: Vřešťál, J. ; Houserová, J. ; Friák, Martin ; Šob, Mojmír
Document type: Papers
Conference/Event: Seminar on Thermodynamics of Materials, ÚFM AV ČR, Žižkova 22, Brno (CZ), 2001-11-19
Year: 2001
Language: eng
Abstract: 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.
Keywords: ab initio; phase diagram; sigma phase
Project no.: CEZ:AV0Z2041904 (CEP), OC P3.10, OC P3.90
Funding provider: GA MŠk, GA MŠk
Host item entry: Proc. of the Seminar on Thermodynamics of Materials, ISBN 80-210-2702-9

Institution: Institute of Physics of Materials AS ČR (web)
Document availability information: Fulltext is available at the institute of the Academy of Sciences.
Original record: http://hdl.handle.net/11104/0074524

Permalink: http://www.nusl.cz/ntk/nusl-26446


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Research > Institutes ASCR > Institute of Physics of Materials
Conference materials > Papers