Physics -Scholarly Publications

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Browsing Physics -Scholarly Publications by Author "Adetunji, B.I"

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  • Item
    Open Access
    Ab-initio investigation of the electronic, lattice dynamic and thermodynamic properties of ScCd intermetallic alloy
    (World Scientific, 2016) Adetunji, B.I; Olayinka, A.S; Fashae, J.B; Ozebo, V.C.; Adebayo, G.A
    The electronic structures, lattice dynamics and thermodynamic properties of rare-earth intermetallic ScCd alloy are studied by the first-principles plane-wave pseudopotential method within the generalized gradient approximation in the framework of density func tional pertubation theory. The band structure, density of states, phonon dispersion frequencies, vibrational free energy Fvib, specific heat capacity CV and entropy are studied between 0 K and 1500 K. Finally, using the calculated phonon density of states, the thermodynamic properties are determined within the quasi-harmonic approximation and a value of 47.9 (J/mol · K) at 300 K for specific heat capacity of ScCd is predicted
  • Item
    Open Access
    Increased Malleability in Tetragonal Zrx Ti1−x O2 Ternary Alloys: First-Principles Approach
    (De-Gruyter, Germany, 2017) Ayedun, F.; Adebambo, P.O; Adetunji, B.I; Ozebo, V.C; Oguntuase, J.A; Adebayo, G.A
    Tetragonal phase of ZrxTi1−xO2 ternary alloys is studied using generalized gradient approximation (GGA) projector augmented wave-based density functional theory (DFT). The calculations are used to characterize alloying effects of Zr substituting Ti in tutile TiO2 .Band gap calcula tions show a direct band gap at x = 0, while at other con centrations, an indirect band gap is observed. Electronic structure analysis shows that Zr alloying is capable of lowering the band gap transition of ZrxTi1−xO2 at x = 1 by the presence of an impurity state of transition metal Zr 5S2 on the upper edge of the valence band. The addition of Zr also results in the corresponding increment in lattice constant with the material becoming more ductile and malleable.