Browsing Yayın Koleksiyonu by Title
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Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn)
(Elsevier, 2022)This study focuses on the detailed investigation of full-Heusler AlXIr2 (X = Co, Cr, Cu, Fe and Zn) alloys. A first -principal plane-wave pseudopotential method based on density functional theory is adopted. The quantum ... -
Mechanical, electronic, thermodynamic and vibrational properties of X2MgAl (X = Sc, Ti and Y) from first principles calculations
(Springer, 2022)Due to growing interest to predict and design new potential Heusler alloys by using theoretical calculations and highly functional software, research on Heusler alloys has taken great attention. From this point of view, ... -
Structural, electronic, elastic and thermodynamic properties of hydrogen storage magnesium-based ternary hydrides
(Elsevier B.V., 2020)In this study, new, lightweight perovskite type hydrides; MgNiH3 (GHD is calculated as ~3.51 wt%) and MgCuH3 (GHD is calculated as ~3.32 wt%) are investigated. Hydrogen storage, structural, elastic, mechanical, electronic ... -
Systematic investigation of physical properties of Mg3XO4 (X = Cr, Mn, Fe, Co, Ni); a computational approach
(Institute of Physics, 2024)Material development is primarily dependent on their design and theoretical exploration. Density functional theory is a great tool to achieve this goal. Here, Mg3XO4 (X = Cr, Mn, Fe, Co, Ni) are considered in order to ...