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Ab initio study of Laves phases in Fe-Cr, Fe-Mo and Fe-Ta systems
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SYSNO ASEP 0023918 Document Type C - Proceedings Paper (int. conf.) R&D Document Type Conference Paper Title Ab initio study of Laves phases in Fe-Cr, Fe-Mo and Fe-Ta systems Title Ab initio studie Lavesových fází v systémech Fe-Cr, Fe-Mo a Fe-Ta Author(s) Houserová, Jana (UFM-A)
Šob, Mojmír (UFM-A) RID, ORCIDSource Title Pracovní setkání fyzikálních chemiků a elektrochemiků /5./. - Brno : Masarykova univerzita v Brně, 2005 - ISBN 80-210-3637-0 Pages s. 36-37 Number of pages 2 s. Action Pracovní setkání fyzikálních chemiků a elektrochemiků /5./ Event date 08.02. 2005 VEvent location Brno Country CZ - Czech Republic Event type EUR Language eng - English Country CZ - Czech Republic Keywords ab initio ; Laves phase ; Fe-Cr, Fe-Mo, Fe-Ta Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GP106/03/P002 GA ČR - Czech Science Foundation (CSF) GA202/03/1351 GA ČR - Czech Science Foundation (CSF) IAA1041302 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z20410507 - UFM-A (2005-2011) Annotation Binary systems Fe-Cr, Fe-Mo and Fe-Ta can be found in many kinds of steels where the Laves-phase can be considered as a potential candidate for strengthening provided size and distribution of the particles are within certain limits. We performed electronic structure calculations to study the thermodynamic and structural properties of the C14 Laves phase with various compositions. In the frame of the thermodynamic study, we have evaluated the total energies of formation of Laves phase structure with different occupations of sublattices (Fe2Fe, Fe2X, X2Fe, X2X, where X stands for Cr, Mo and Ta) with respect to the Standard Element Reference (SER) states. These energies of formation are of great importance for prediction of stability of studied configurations. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2006
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