Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7987866 | Solid State Communications | 2018 | 32 Pages |
Abstract
We performed first-principle calculations to investigate structural, phase stability, electronic and mechanical properties for the Laves phases YM2 (Mâ¯=â¯Mn, Fe, Co) with C15, C14 and C36 structures. We used the density functional theory within the framework of both pseudo-potentials and plane wave basis using VASP (Vienna Ab Initio Software Package). The calculated equilibrium structural parameters are in accordance with available theoretical values. Mechanical properties were calculated, discussed, and analyzed with data mining approach in terms of structure stability. The results reveal that YCo2 is harder than YFe2 and YMn2.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
F. Saidi, N. Sebaa, A. Mahmoudi, H. Aourag, G. Merad, M. Dergal,