AB Initio Study of C14 Laves Phases In Fe-Based Systems
The result's identifiers
Result code in 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>
Alternative codes found
RIV/68081723:_____/12:00387484
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
AB Initio Study of C14 Laves Phases In Fe-Based Systems
Original language description
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
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
—
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Mining and Metallurgy
ISSN
1450-5339
e-ISSN
—
Volume of the periodical
48
Issue of the periodical within the volume
3
Country of publishing house
RS - THE REPUBLIC OF SERBIA
Number of pages
7
Pages from-to
395-401
UT code for WoS article
000314056000010
EID of the result in the Scopus database
—