Ab initio study of C14 laves phases in Fe-based systems
Structural properties and energetics of Fe-based C14 Laves phases at various compositions (i.e. Fe2Fe, Fe2X, X2Fe, X2X, 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...
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University of Belgrade, Technical Faculty, Bor
2012-01-01
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| Series: | Journal of Mining and Metallurgy. Section B: Metallurgy |
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| Online Access: | http://www.doiserbia.nb.rs/img/doi/1450-5339/2012/1450-53391200050P.pdf |
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| author | Pavlu J. Šob M. |
| author_facet | Pavlu J. Šob M. |
| author_sort | Pavlu J. |
| collection | DOAJ |
| description | Structural properties and energetics of Fe-based C14 Laves phases at various compositions (i.e. Fe2Fe, Fe2X, X2Fe, X2X, 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. |
| format | Article |
| id | doaj-art-10d3eec5694f4051bf8f9f10296a1048 |
| institution | Kabale University |
| issn | 1450-5339 |
| language | English |
| publishDate | 2012-01-01 |
| publisher | University of Belgrade, Technical Faculty, Bor |
| record_format | Article |
| series | Journal of Mining and Metallurgy. Section B: Metallurgy |
| spelling | doaj-art-10d3eec5694f4051bf8f9f10296a10482025-02-02T23:45:36ZengUniversity of Belgrade, Technical Faculty, BorJournal of Mining and Metallurgy. Section B: Metallurgy1450-53392012-01-0148339540110.2298/JMMB120704050PAb initio study of C14 laves phases in Fe-based systemsPavlu J.Šob M.Structural properties and energetics of Fe-based C14 Laves phases at various compositions (i.e. Fe2Fe, Fe2X, X2Fe, X2X, 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.http://www.doiserbia.nb.rs/img/doi/1450-5339/2012/1450-53391200050P.pdfC14 Laves phasesFe-based systemsLattice stabilityAb-initio calculations |
| spellingShingle | Pavlu J. Šob M. Ab initio study of C14 laves phases in Fe-based systems Journal of Mining and Metallurgy. Section B: Metallurgy C14 Laves phases Fe-based systems Lattice stability Ab-initio calculations |
| title | Ab initio study of C14 laves phases in Fe-based systems |
| title_full | Ab initio study of C14 laves phases in Fe-based systems |
| title_fullStr | Ab initio study of C14 laves phases in Fe-based systems |
| title_full_unstemmed | Ab initio study of C14 laves phases in Fe-based systems |
| title_short | Ab initio study of C14 laves phases in Fe-based systems |
| title_sort | ab initio study of c14 laves phases in fe based systems |
| topic | C14 Laves phases Fe-based systems Lattice stability Ab-initio calculations |
| url | http://www.doiserbia.nb.rs/img/doi/1450-5339/2012/1450-53391200050P.pdf |
| work_keys_str_mv | AT pavluj abinitiostudyofc14lavesphasesinfebasedsystems AT sobm abinitiostudyofc14lavesphasesinfebasedsystems |