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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F16%3A00464454" target="_blank" >RIV/68081723:_____/16:00464454 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14740/16:00088440

Result on the web

<a href="http://dx.doi.org/10.1088/0965-0393/24/2/025009" target="_blank" >http://dx.doi.org/10.1088/0965-0393/24/2/025009</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/0965-0393/24/2/025009" target="_blank" >10.1088/0965-0393/24/2/025009</a>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

Czech description

—

Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

—

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2016

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Modelling and Simulation in Materials Science and Engineering

ISSN

0965-0393

e-ISSN

—

Volume of the periodical

24

Issue of the periodical within the volume

2

Country of publishing house

GB - UNITED KINGDOM

Number of pages

20

Pages from-to

—

UT code for WoS article

000368861200009

EID of the result in the Scopus database

2-s2.0-84955465491