Structural electronic and mechanical properties of YM2 (M=Mn, Fe, Co) laves phase compounds: First principle calculations analyzed with datamining approach

• Published in: Solid state communications 2018-06, Vol.274, p.9-20
• Main Authors: Saidi, F., Sebaa, N., Mahmoudi, A., Aourag, H., Merad, G., Dergal, M.
• Format: Article
• Language: English
• Subjects: Ab-initio calculations DFT; Datamining approach; Electronic and elastic properties; Laves phases; Structural
• ISSN: 0038-1098; 1879-2766
• DOI: 10.1016/j.ssc.2018.02.013

We performed first-principle calculations to investigate structural, phase stability, electronic and mechanical properties for the Laves phases YM2 (M = 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. •We have carried out an extensive first-principles study of the structural, electronic, magnetic and mechanical properties for YM2 (M = Mn, Fe, Co) compounds.•The paper presents results of researches connected with the development of new approach based on data mining.•The major goal was to predict the better hard and rigid polar intermetallic materials with an appreciable ductility.