Počet záznamů: 1

Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems

  1. 1.
    0349408 - UFM-A 2011 RIV NL eng J - Článek v odborném periodiku
    Pavlů, Jana - Vřešťál, J. - Šob, Mojmír
    Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems.
    Intermetallics. Roč. 18, č. 2 (2010), s. 212-220 ISSN 0966-9795
    Výzkumný záměr: CEZ:AV0Z20410507
    Klíčová slova: ab initio calculations of sigma phases * energy of formation * magnetism
    Kód oboru RIV: BJ - Termodynamika
    Impakt faktor: 2.327, rok: 2010

    First-principles electronic structure calculations of total energy differences between the sigma phase and Reference States (RS) of pure constituents in Cr-Fe and Cr-Co systems performed by various methods are presented and compared with enthalpies of formation measured by calorimetry. Both measurements and calculations provide positive values of enthalpy of formation with respect to the RS. Negative values can be obtained when the pure constituents in the sigma phase structure are taken as the RS. Total energy differences of all sigma phase configurations involved are calculated at equilibriumvolumes, reproducing well the experimental energy of formation of the sigma phase. The magnetic configurations in Cr-Fe and Cr-Co are also investigated and the stabilizing effect of magnetic ordering in sigma phase at 0 K is demonstrated. It turns out that the magnetic moment depends on the type of the occupied sublattice and total composition of alloy.
    Trvalý link: http://hdl.handle.net/11104/0189659