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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F10%3A00044978" target="_blank" >RIV/00216224:14310/10:00044978 - isvavai.cz</a>

Alternative codes found

RIV/68081723:_____/10:00349408

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

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

CEP classification

BJ - Thermodynamics

OECD FORD branch

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Project

<a href="/en/project/OC%20164" target="_blank" >OC 164: Multiscale modelling of structure and properties of intermetallic phases</a><br>

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>V - Vyzkumna aktivita podporovana z jinych verejnych zdroju

Publication year

2010

Confidentiality

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

Name of the periodical

Intermetallics

ISSN

0966-9795

e-ISSN

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Volume of the periodical

18

Issue of the periodical within the volume

2

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

9

Pages from-to

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UT code for WoS article

000272413800002

EID of the result in the Scopus database

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