Original title:
Ab initio calculations of stability of phases and construction of phase diagrams
Authors:
Vřešťál, J. ; Houserová, J. ; Šob, Mojmír Document type: Papers Conference/Event: Seminar Diffusion and Thermodynamics of Materials /8./, Brno (CZ), 2002-09-04 / 2002-09-06
Year:
2002
Language:
eng Abstract:
Phase diagrams of Fe-Cr and Co-Cr systems containing the intermetallic sigma-phase (5 inequivalent sublattices, 30 atoms in repeat cells) are determined by means of the CALPHAD method using ab initio calculated structural energy differences.
Keywords:
ab initio; phase diagram; sigma phase Project no.: CEZ:AV0Z2041904 (CEP), GA106/02/0877 (CEP) Funding provider: GA ČR Host item entry: Proceedings of the Seminar Diffusion and Thermodynamics of Materials /8./
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/11104/0074806