Ab initio study of energetics and magnetism of sigma phase in
Co-Mo and Fe-Mo systems

PAVLŮ, Jana, Jan VŘEŠŤÁL and Mojmír ŠOB. Ab initio study of energetics and magnetism of sigma phase in Co-Mo and Fe-Mo systems. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING. BRISTOL, UK: IOP PUBLISHING LTD, 2016, vol. 24, No 2, p. nestránkováno, 20 pp. ISSN 0965-0393. doi:10.1088/0965-0393/24/2/025009.

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TY  - JOUR
ID  - 1364868
AU  - Pavlů, Jana - Vřešťál, Jan - Šob, Mojmír
PY  - 2016
TI  - Ab initio study of energetics and magnetism of sigma phase in Co-Mo and Fe-Mo systems
JF  - MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
VL  - 24
IS  - 2
SP  - nestránkováno
EP  - nestránkováno
PB  - IOP PUBLISHING LTD
SN  - 09650393
KW  - intermetallics
KW  - magnetic properties
KW  - phase stability
KW  - thermodynamic properties
KW  - site occupancy
KW  - ab-initio calculations
UR  - http://iopscience.iop.org/article/10.1088/0965-0393/24/2/025009/pdf
L2  - http://iopscience.iop.org/article/10.1088/0965-0393/24/2/025009/pdf
N2  - We analyse, from first-principles, the energetics and magnetic ordering of sigma phases in Co-Mo and Fe-Mo systems. Total energy differences between the sigma phase and Standard Element Reference (SER) structures are calculated in the whole concentration range at equilibrium volumes by means of the linear muffin-tin orbitals method in the atomic-sphere approximation (LMTO-ASA), the full-potential linearised augmented-plane waves (FLAPW) method and the pseudopotential approach. They are compared with the enthalpy of formation of sigma phase obtained from the phase equilibria calculations at higher temperature based on the semiempirical CALPHAD (CALculation of PHAse Diagram) method. It turns out that the binary sigma phases are more stable than the weighted average of the sigma phase of elemental constituents and that this stability for Fe-Mo is higher than for Co-Mo. On the other hand it was found that the binary sigma phases do not exhibit any stability with respect to the weighted average of the SER structures. The magnetic configurations in all systems are investigated and the stabilizing effect of magnetic order in sigma phase at 0 K is presented. It turns out that the atomic magnetic moment strongly depends on the type of occupied sublattice and total composition of the alloy.
ER  -

Basic information
Original name	Ab initio study of energetics and magnetism of sigma phase in Co-Mo and Fe-Mo systems
Name in Czech	Ab initio studie energetiky a magnetismu sigma fáze v soustavách Co-Mo a Fe-Mo
Authors	PAVLŮ, Jana (203 Czech Republic, belonging to the institution), Jan VŘEŠŤÁL (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, belonging to the institution).
Edition	MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, BRISTOL, UK, IOP PUBLISHING LTD, 2016, 0965-0393.

Other information
Original language	English
Type of outcome	Article in a journal
Field of Study	10403 Physical chemistry
Country of publisher	United Kingdom of Great Britain and Northern Ireland
Confidentiality degree	is not subject to a state or trade secret
WWW	URL
Impact factor	Impact factor: 1.891
RIV identification code	RIV/00216224:14740/16:00088440
Organization unit	Central European Institute of Technology
Doi	http://dx.doi.org/10.1088/0965-0393/24/2/025009
UT WoS	000368861200009
Keywords in English	intermetallics; magnetic properties; phase stability; thermodynamic properties; site occupancy; ab-initio calculations
Tags	rivok
Tags	International impact, Reviewed
Changed by	Changed by: Mgr. Eva Špillingová, učo 110713. Changed: 16/3/2017 16:23.

Abstract

We analyse, from first-principles, the energetics and magnetic ordering of sigma phases in Co-Mo and Fe-Mo systems. Total energy differences between the sigma phase and Standard Element Reference (SER) structures are calculated in the whole concentration range at equilibrium volumes by means of the linear muffin-tin orbitals method in the atomic-sphere approximation (LMTO-ASA), the full-potential linearised augmented-plane waves (FLAPW) method and the pseudopotential approach. They are compared with the enthalpy of formation of sigma phase obtained from the phase equilibria calculations at higher temperature based on the semiempirical CALPHAD (CALculation of PHAse Diagram) method. It turns out that the binary sigma phases are more stable than the weighted average of the sigma phase of elemental constituents and that this stability for Fe-Mo is higher than for Co-Mo. On the other hand it was found that the binary sigma phases do not exhibit any stability with respect to the weighted average of the SER structures. The magnetic configurations in all systems are investigated and the stabilizing effect of magnetic order in sigma phase at 0 K is presented. It turns out that the atomic magnetic moment strongly depends on the type of occupied sublattice and total composition of the alloy.

Links
ED1.1.00/02.0068, research and development project	Name: CEITEC - central european institute of technology
GA14-15576S, research and development project	Name: Komplexní studium fázových diagramů pokročilých kovových materiálů, kombinující ab initio a semiempirické modelování s experimentálními postupy
GA14-15576S, research and development project	Investor: Czech Science Foundation
LM2010005, research and development project	Name: Velká infrastruktura CESNET (Acronym: VI CESNET)
LM2010005, research and development project	Investor: Ministry of Education, Youth and Sports of the CR

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Ab initio study of energetics and magnetism of sigma phase in Co-Mo and Fe-Mo systems

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