PAVLŮ, Jana and Mojmír ŠOB. AB Initio Study of C14 Laves Phases In Fe-Based Systems. Journal of Mining and Metallurgy. Bor, Serbia: Faculty of Metallurgy, Bor, 2012, vol. 48, No 3, p. 395-401. ISSN 1450-5339. doi:10.2298/JMMB120704050P.
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Basic information
Original name AB Initio Study of C14 Laves Phases In Fe-Based Systems
Authors PAVLŮ, Jana (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution).
Edition Journal of Mining and Metallurgy, Bor, Serbia, Faculty of Metallurgy, Bor, 2012, 1450-5339.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10302 Condensed matter physics
Country of publisher Serbia
Confidentiality degree is not subject to a state or trade secret
WWW URL
Impact factor Impact factor: 1.435
RIV identification code RIV/00216224:14740/12:00058156
Organization unit Central European Institute of Technology
Doi http://dx.doi.org/10.2298/JMMB120704050P
UT WoS 000314056000010
Keywords in English C14 Laves phases; Fe-based systems; Lattice stability; Ab-initio calculations
Tags ok, rivok
Tags International impact, Reviewed
Changed by Changed by: Olga Křížová, učo 56639. Changed: 6. 4. 2013 05:30.
Abstract
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 and 0.68 kJ.mol-1, respectively) and hypothetical structures Fe2Cr and Fe2Si are found unstable as well.
Links
ED1.1.00/02.0068, research and development projectName: CEITEC - central european institute of technology
GAP108/10/1908, research and development projectName: Termodynamika intermetalických fází z pohledu teoretických a experimentálních přístupů
Investor: Czech Science Foundation
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