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The formation of the Ti substituted Mg2Ni alloys, a promising hydrogen storage material for various applications is studied in detail. Mg1.95Ti0.05Ni alloy and ribbons are successfully prepared by vacuum arc melting and melt spinning methods. The phases, microstructures, and thermal behavior of the alloys and ribbons are characterized by XRD, SEM, TEM, DTA/TG. Sievert-type apparatus is used to study hydrogen sorption properties. Apart from the dominant Mg2Ni phase, the formation of MgNi2, Mg, and Ni3Ti phases is seen in both Mg1·95Ti0·05Ni alloy and ribbons. During the initial three cycles, Mg1·95Ti0·05Ni ribbons showed 2 wt % hydrogen storage capacity. To explain the atomic-scale influence of Ti dopant in the studied alloys and hydrides, FP(L)APW + lo method based on Density Functional Theory (DFT) is applied to Mg2-xTixNi (x = 0.25 and 0.5) alloys and Mg2-xTixNiH4 (x = 0.25 and 0.5) hydrides. An increase in the Ti dopant on the Mg site leads to the hydrides destabilization. Bader's charge density topology analysis provides insight into the charge transfer and bonding between the constituent atoms.

Utilizing first principles, the structural, elastic, magnetic, and electronic properties of Co2YGe FH (Full-Heusler) alloys where Y is Ni, Ru have been examined. The partial and total densities of states, as well as electronic band structures, have been calculated. The Co2YGe alloys half metallic-nature is confirmed by the computed band structures, which show that the valence and conduction bands in the up spin channel overlap at the Fermi-level while here is a band-gap between them in the down spin channel. These compounds have ½ (half) metallic properties, as seen by the TDOS and PDOS. According to mechanical characteristics, the alloys Co2NiGe and Co2RuGe are highly stiff and they respectively are ductile and brittle. By their magnetic characteristics this is demonstrated that compound have Para magnetism property as their net magnetic moment is not zero. According to the results, these alloys could be a contender for spintronic devices.

Utilizing first principles, the structural, elastic, magnetic, and electronic properties of Co2YGe FH (Full-Heusler) alloys where Y is Ni, Ru have been examined. The partial and total densities of states, as well as electronic band structures, have been calculated. The Co2YGe alloys half metallic-nature is confirmed by the computed band structures, which show that the valence and conduction bands in the up spin channel overlap at the Fermi-level while here is a band-gap between them in the down spin channel. These compounds have ½ (half) metallic properties, as seen by the TDOS and PDOS. According to mechanical characteristics, the alloys Co2NiGe and Co2RuGe are highly stiff and they respectively are ductile and brittle. By their magnetic characteristics this is demonstrated that compound have Para magnetism property as their net magnetic moment is not zero. According to the results, these alloys could be a contender for spintronic devices.

Utilizing first principles, the structural, elastic, magnetic, and electronic properties of Co2YGe FH (Full-Heusler) alloys where Y is Ni, Ru have been examined. The partial and total densities of states, as well as electronic band structures, have been calculated. The Co2YGe alloys half metallic-nature is confirmed by the computed band structures, which show that the valence and conduction bands in the up spin channel overlap at the Fermi-level while here is a band-gap between them in the down spin channel. These compounds have ½ (half) metallic properties, as seen by the TDOS and PDOS. According to mechanical characteristics, the alloys Co2NiGe and Co2RuGe are highly stiff and they respectively are ductile and brittle. By their magnetic characteristics this is demonstrated that compound have Para magnetism property as their net magnetic moment is not zero. According to the results, these alloys could be a contender for spintronic devices.