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

J 2016

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

PAVLŮ, Jana; Jan VŘEŠŤÁL a Mojmír ŠOB

Základní údaje

Originální název

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

Název česky

Ab initio studie energetiky a magnetismu sigma fáze v soustavách Co-Mo a Fe-Mo

Autoři

PAVLŮ, Jana ; Jan VŘEŠŤÁL a Mojmír ŠOB

Vydání

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, BRISTOL, UK, IOP PUBLISHING LTD, 2016, 0965-0393

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 1.891

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14740/16:00088440

Organizační jednotka

Středoevropský technologický institut

Klíčová slova anglicky

intermetallics; magnetic properties; phase stability; thermodynamic properties; site occupancy; ab-initio calculations

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 16. 3. 2017 16:23, Mgr. Eva Špillingová

Anotace

V originále

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.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

GA14-15576S, projekt VaV

Název: Komplexní studium fázových diagramů pokročilých kovových materiálů, kombinující ab initio a semiempirické modelování s experimentálními postupy

Investor: Grantová agentura ČR, Komplexní studium fázových diagramů pokročilých kovových materiálů, kombinující ab initio a semiempirické modelování s experimentálními postupy

LM2010005, projekt VaV

Název: Velká infrastruktura CESNET (Akronym: VI CESNET)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Velká infrastruktura CESNET

Citovat

PAVLŮ, Jana; Jan VŘEŠŤÁL a 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, roč. 24, č. 2, s. nestránkováno, 20 s. ISSN 0965-0393. Dostupné z: https://doi.org/10.1088/0965-0393/24/2/025009.

@article{1364868,
   author = {Pavlů, Jana and Vřešťál, Jan and Šob, Mojmír},
   article_location = {BRISTOL, UK},
   article_number = {2},
   doi = {https://doi.org/10.1088/0965-0393/24/2/025009},
   keywords = {intermetallics; magnetic properties; phase stability; thermodynamic properties; site occupancy; ab-initio calculations},
   language = {eng},
   issn = {0965-0393},
   journal = {MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING},
   title = {Ab initio study of energetics and magnetism of sigma phase in Co-Mo and Fe-Mo systems},
   url = {http://iopscience.iop.org/article/10.1088/0965-0393/24/2/025009/pdf},
   volume = {24},
   year = {2016}
}

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  -

PAVLŮ, Jana; Jan VŘEŠŤÁL a Mojmír ŠOB. Ab initio study of energetics and magnetism of sigma phase in Co-Mo and Fe-Mo systems. \textit{MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING}. BRISTOL, UK: IOP PUBLISHING LTD, 2016, roč.~24, č.~2, s.~nestránkováno, 20 s. ISSN~0965-0393. Dostupné z: https://doi.org/10.1088/0965-0393/24/2/025009.

Přehled o publikaci