Number of the records: 1
Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems
- 1.
SYSNO ASEP 0349408 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Ab initio study of formation energy and magnetism of sigma phase in Cr–Fe and Cr–Co systems Author(s) Pavlů, Jana (UFM-A)
Vřešťál, J. (CZ)
Šob, Mojmír (UFM-A) RID, ORCIDNumber of authors 3 Source Title Intermetallics. - : Elsevier - ISSN 0966-9795
Roč. 18, č. 2 (2010), s. 212-220Number of pages 9 s. Language eng - English Country NL - Netherlands Keywords ab initio calculations of sigma phases ; energy of formation ; magnetism Subject RIV BJ - Thermodynamics CEZ AV0Z20410507 - UFM-A (2005-2011) UT WOS 000272413800002 DOI 10.1016/j.intermet.2009.07.018 Annotation 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. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2011
Number of the records: 1