Increased Malleability in Tetragonal Zrx Ti1−x O2 Ternary Alloys: First-Principles Approach
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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.
Density Functional Theory; GGA; Rutile; Semiconductor; Ternary Alloy , Density functional theory , CGA , Rutile , Semi conductor
Ayedun, F., P.O. Adebambo,., B.I Adetunji,., V.C Ozebo, J.A. Oguntuase, G.A. Adebayo (2017). Increased Malleability in Tetragonal Zrx Ti1−x O2 Ternary Alloys: First-Principles Approach. Zeitschrift für Naturforschung A, 76 (6) 567 - 572