First principles calculations of lattice stabilities of complex structures

0177921 - UFM-A 20023112 RIV YU eng C - Conference Paper (international conference)
Vřešťál, J. - Houserová, J. - Šob, Mojmír
First principles calculations of lattice stabilities of complex structures.
October Conference /34./. Bor: University of Belgrade Technical Faculty Bor, 2002 - (Markovic, Z.; Živkovic, D.), s. 564-569
[Int. October Conference /34./. Bor, Jugosl8vie (YU), 30.09.2002-03.10.2002]
R&D Projects: GA ČR GA106/02/0877
Institutional research plan: CEZ:AV0Z2041904
Keywords : phase diagram * ab initio * sigma phase
Subject RIV: CF - Physical ; Theoretical Chemistry

A recent model for calculating phase diagrams containing complex structures is briefly outlined. It is based on the CALPHAD approach complemented by the structural energy differences calculated ab initio. It is illustrated by the calculation of phase diagrams of Fe-Cr and Co-Cr systems containing the sigma-phase.
Permanent Link: http://hdl.handle.net/11104/0074824