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@article{1081995, author = {Pavlů, Jana and Šob, Mojmír}, article_location = {Bor, Serbia}, article_number = {3}, doi = {http://dx.doi.org/10.2298/JMMB120704050P}, keywords = {C14 Laves phases; Fe-based systems; Lattice stability; Ab-initio calculations}, language = {eng}, issn = {1450-5339}, journal = {Journal of Mining and Metallurgy}, title = {AB Initio Study of C14 Laves Phases In Fe-Based Systems}, url = {http://www.jmmab.com/index.php/contents/vol-48-3-b-2012}, volume = {48}, year = {2012} }
TY - JOUR ID - 1081995 AU - Pavlů, Jana - Šob, Mojmír PY - 2012 TI - AB Initio Study of C14 Laves Phases In Fe-Based Systems JF - Journal of Mining and Metallurgy VL - 48 IS - 3 SP - 395-401 EP - 395-401 PB - Faculty of Metallurgy, Bor SN - 14505339 KW - C14 Laves phases KW - Fe-based systems KW - Lattice stability KW - Ab-initio calculations UR - http://www.jmmab.com/index.php/contents/vol-48-3-b-2012 L2 - http://www.jmmab.com/index.php/contents/vol-48-3-b-2012 N2 - 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. ER -
PAVLŮ, Jana a Mojmír ŠOB. AB Initio Study of C14 Laves Phases In Fe-Based Systems. \textit{Journal of Mining and Metallurgy}. Bor, Serbia: Faculty of Metallurgy, Bor, roč.~48, č.~3, s.~395-401. ISSN~1450-5339. doi:10.2298/JMMB120704050P. 2012.
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