AB Initio Study of C14 Laves Phases In Fe-Based Systems

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F12%3A00058156" target="_blank" >RIV/00216224:14740/12:00058156 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68081723:_____/12:00387484

Výsledek na webu

<a href="http://www.jmmab.com/index.php/contents/vol-48-3-b-2012" target="_blank" >http://www.jmmab.com/index.php/contents/vol-48-3-b-2012</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.2298/JMMB120704050P" target="_blank" >10.2298/JMMB120704050P</a>

Jazyk výsledku

angličtina

Název v původním jazyce

AB Initio Study of C14 Laves Phases In Fe-Based Systems

Popis výsledku v původním jazyce

where X stands for Si, Cr, Mo, W, Ta) were investigated using the pseudopotential VASP (Vienna Ab initio Simulation Package) code employing the PAW-PBE (Projector Augmented Wave - Perdew-Burke-Ernzerhof) pseudopotentials. Full relaxation was performed for all structures studied including the reference states of elemental constituents and the equilibrium structure parameters as well as bulk moduli were found. The structure parameters of experimentally found structures were very well reproduced by our calculations. It was also found that the lattice parameters and volumes of the unit cell decrease with increasing molar fraction of iron. Thermodynamic analysis shows that the Fe2X configurations of Laves phases are more stable than the X2Fe ones. Some of the X2Fe configurations are even unstable with respect to the weighted average of the Laves phases of elemental constituents. Our calculations predict the stability of Fe2Ta. On the other hand, Fe2Mo and Fe2W are slightly unstable (3.19 an

Název v anglickém jazyce

AB Initio Study of C14 Laves Phases In Fe-Based Systems

Popis výsledku anglicky

where X stands for Si, Cr, Mo, W, Ta) were investigated using the pseudopotential VASP (Vienna Ab initio Simulation Package) code employing the PAW-PBE (Projector Augmented Wave - Perdew-Burke-Ernzerhof) pseudopotentials. Full relaxation was performed for all structures studied including the reference states of elemental constituents and the equilibrium structure parameters as well as bulk moduli were found. The structure parameters of experimentally found structures were very well reproduced by our calculations. It was also found that the lattice parameters and volumes of the unit cell decrease with increasing molar fraction of iron. Thermodynamic analysis shows that the Fe2X configurations of Laves phases are more stable than the X2Fe ones. Some of the X2Fe configurations are even unstable with respect to the weighted average of the Laves phases of elemental constituents. Our calculations predict the stability of Fe2Ta. On the other hand, Fe2Mo and Fe2W are slightly unstable (3.19 an

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Mining and Metallurgy

ISSN

1450-5339

e-ISSN

—

Svazek periodika

48

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

RS - Srbská republika

Počet stran výsledku

7

Strana od-do

395-401

Kód UT WoS článku

000314056000010

EID výsledku v databázi Scopus

—