Ab Initio Study of Formation Energy and Magnetism of Sigma Phase in Cr-Fe and Cr-Co Systems

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Publikace nespadá pod Ekonomicko-správní fakultu, ale pod Přírodovědeckou fakultu. Oficiální stránka publikace je na webu muni.cz.
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PAVLŮ Jana VŘEŠŤÁL Jan ŠOB Mojmír

Rok publikování 2010
Druh Článek v odborném periodiku
Časopis / Zdroj Intermetallics
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
Obor Termodynamika
Klíčová slova ab initio calculations; sigma phases; energy of formation; magnetism
Popis 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.
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