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

PAVLŮ, Jana, Jan VŘEŠŤÁL and Mojmír ŠOB. Ab Initio Study of Formation Energy and Magnetism of Sigma Phase in Cr-Fe and Cr-Co Systems. Intermetallics. Netherlands: Elsevier, 2010, vol. 18, No 2, p. 212-220. ISSN 0966-9795.

Basic information

• Original name: Ab Initio Study of Formation Energy and Magnetism of Sigma Phase in Cr-Fe and Cr-Co Systems
• Authors: PAVLŮ, Jana (203 Czech Republic, guarantor, belonging to the institution), Jan VŘEŠŤÁL (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, belonging to the institution).
• Edition: Intermetallics, Netherlands, Elsevier, 2010, 0966-9795.

Other information

• Original language: English
• Type of outcome: Article in a journal
• Field of Study: 20303 Thermodynamics
• Country of publisher: Netherlands
• Confidentiality degree: is not subject to a state or trade secret
• Impact factor: Impact factor: 2.335
• RIV identification code: RIV/00216224:14310/10:00044978
• Organization unit: Faculty of Science
• UT WoS: 000272413800002
• Keywords in English: ab initio calculations; sigma phases; energy of formation; magnetism
• Tags: International impact, Reviewed

Abstract

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.

Links

• OC 164, research and development project: Name: Víceúrovňové modelování struktury a vlastností intermetalických fází

Investor: Ministry of Education, Youth and Sports of the CR, Multiscale modelling of structure and properties of intermetallic phases