Mostafa K. Benabadji* | Ammaria Mahmoudi | Djazia Bouabdallah | Fatiha Saidi | Houda I. Faraoun | Ghouti Merad
OPEN ACCESS
We investigated Structural, electronic and mechanical properties of pure YNi2 and YNi2-xMx (M: Fe, Co, Cu and Zn) Laves phases using first principles calculations. Density functional theory is considered within framework of both pseudo-potentials and plane wave’s basis using VASP (Vienna ab initio Software Package). The optimized structural parameters were in good agreement with experiment. We calculated formation heat for pure YNi2 and showed that the cubic C15–YNi2 Laves phase are more stable than C14 and C36 hexagonal phases. We evaluated and discussed Electronic density of states (DOSs) and charge density distribution. The elastic properties were calculated, discussed and analyzed with data mining approach.
Ab-initio calculations DFT, laves phases, structural, electronic and elastic properties, YNi2-xMx alloys, data mining approach
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