Original title: Calculations of Energetics of Sigma Phase Formation and Thermodynamic Modelling in Fe-Ni-Cr System
Authors: Chvátalová, K. ; Houserová, Jana ; Šob, Mojmír ; Vřešťál, J.
Document type: Papers
Conference/Event: JUNIORMAT'03 /4./, Brno (CZ), 2003-09-23 / 2003-09-24
Year: 2003
Language: eng
Abstract: The energy of formation of sigma phase with respect to standard reference structures of pure constituents were calculated using the combination of LMTO-ASA and FLAPW method for Ni-Fe and Ni-Cr systems. All results are based on the equilibrium lattice parameters of included structures. Calculated energies of formation of sigma phase of pure constituents were used for the thermodynamic modelling of the ternary system Fe-Ni-Cr. The calculated phase diagram agrees well with experimental data. Enthalpies of formation of sigma phase in Ni-Cr and in Ni-Fe obtained by thermodynamic modelling agree with the energy of formation calculated ab initio.
Keywords: sigma phase; thermodynamic ů ab initio methods
Project no.: CEZ:AV0Z2041904 (CEP), GP106/03/P002 (CEP), GA106/02/0877 (CEP)
Funding provider: GA ČR, GA ČR
Host item entry: JUNIORMAT'03 /4./

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/11104/0074957

Permalink: http://www.nusl.cz/ntk/nusl-26571


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